Indole-3-Butyric Acid
PubChem CID: 8617
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| Compound Synonyms | Indole-3-butyric acid, 133-32-4, 3-Indolebutyric acid, 4-(1H-Indol-3-yl)butanoic acid, Indolebutyric acid, Hormodin, Seradix, 1H-INDOLE-3-BUTANOIC ACID, Jiffy grow, 4-indol-3-ylbutyric acid, Indole-3-butanoic acid, 4-(3-Indolyl)butyric acid, Indolbutyric acid, Seradix 2, Seradix 3, 4-(Indol-3-yl)butyric acid, 1H-Indole-3-butyric acid, IBA, Seradix B 2, Seradix B 3, Rhizopon AA, beta-Indolebutyric acid, Butyric acid, 4-(indolyl)-, Indol-3,4'-yl butyric acid, Caswell No. 499, 3-Indolylbutyric acid, 3-Indolebutyric acid (IBA), 3-Indolyl-gamma-butyric acid, CCRIS 1020, 3-Indolebutyricacid, HSDB 7214, NSC 3130, 933-32-4, 4-(3-Indolyl)butanoic acid, Indole 3-butyric acid, Indolyl-3-butyric acid, EPA Pesticide Chemical Code 046701, CHEBI:33070, 3-Indolebutyrate, AI3-17434, EINECS 205-101-5, 4-Indol-3-ylbutyric acid [BSI:ISO], BRN 0171120, Kyselina 4-indol-3-ylmaselina, Kyselina 4-indol-3-ylmaselina [Czech], 061SKE27JP, .beta.-IBA, DTXSID8032623, 3-Indole butyric acid, 4-(1H-Indol-3-yl)butyric acid, 4-(1H-Indol-3-yl)-butyric acid, NSC-3130, 1H-Indole-3-butanoic acid (9CI), MFCD00005664, .beta.-Indolebutyric acid, INDOLEBUTYRIC ACID [MI], 3-Indolyl-.gamma.-butyric acid, DTXCID6012623, .gamma.-(3-Indolyl)butyric acid, .gamma.-(Indole-3)-butyric acid, .gamma.-(Indol-3-yl)butyric acid, 5-22-03-00140 (Beilstein Handbook Reference), 4-INDOL-3-YLBUTYRIC ACID [ISO], 4-INDOL-3-YLBUTYRIC ACID [HSDB], 1H-Indole-3-butyrate, beta-Indolylbutyric acid, 1H-Indole-3-butanoate, 4-(3-Indolyl)butyric acid 100 microg/mL in Acetonitrile, gamma-(Indol-3-Yl)butyric acid, 3IB, SR-01000477768, 4-indol-3-ylbutanoic acid, UNII-061SKE27JP, Indolebutyrate, Chryzopon, Chryzosan, Chryzotek, Oxyberon, Hormex, b-Indolebutyrate, 3-Iodolebutyrate, 3-Indole butyrate, beta-Indolebutyrate, Indole 3-butyrate, Indole-3 Butyrate, 3Indolebutyric acid, Indolyl-3-butyrate, Indole-3-Butrylate, b-Indolebutyric acid, Indole3butanoic acid, 3-indolebutyric-acid, 3-Indolybutyric acid, betaIndolebutyric acid, 1HIndole3butyric acid, 4-indol-3-ylbutyrate, 1HIndole3butanoic acid, Indole-3 Butyric acid, Indole-3-Butrylic acid, 4-(indolyl)- butyrate, Enamine_005659, 3Indolylgammabutyric acid, 4-(3-Indolyl)butyrate, 4(Indol3yl)butyric acid, 4-(3-Indole)-butyrate, 4-(Indol-3-yl)butyrate, Kyselina 4indol3ylmaselina, .gamma.-Indolebutyric acid, 4-Indol-3-ylbutyric-acid, Butyric acid, 4(indolyl), CBKinase1_000084, CBKinase1_012484, Indol3,4'yl butyric acid, 4-(3-Indole)butyric acid, 4-(indolyl)- butyric acid, 4-(Indol-3)-butyric acid, 4-(3-1H-Indolyl)butyrate, Oprea1_093618, Oprea1_136608, SCHEMBL35884, 3-Indolebutyric acid, 98%, 4-(3-Indole)-butyric acid, CBDivE_001082, MLS006011821, 4-(3-Indolyl)-butyric acid, WLN: T56 BMJ D3VQ, .gamma.-Indole-3-butyric acid, CHEMBL582878, gamma-(Indole-3)-butyric acid, Indole-3-butyric acid (8CI), SCHEMBL1087345, 1HIndole3butanoic acid (9CI), 4-(1H-Indol-3-yl)-butyrate, 4-(3-1H-Indolyl)butyric acid, HMS1410B05, HMS3604N19, HMS3655J16, ALBB-005980, BCP00909, HY-N0186, STR04308, Tox21_301287, BBL000073, BDBM50129081, s2253, STK246981, 4-(1H-Indol-3-yl)butanoic acid #, [3-(3-Indolyl)propyl]carboxylic acid, AKOS000273851, AC-2855, BCP9000128, CCG-110315, CG-0518, CS-6288, DB02740, FI07798, SB15075, IDI1_007894, USEPA/OPP Pesticide Code: 046701, NCGC00164296-01, NCGC00164296-02, NCGC00164296-03, NCGC00164296-05, NCGC00257530-01, CAS-133-32-4, SMR001252209, Indole-3-butyric acid, >=99.0% (T), DB-011205, I0026, NS00009538, SW219851-1, EN300-16684, D78109, AB00375585-03, Q2622539, SR-01000477768-1, SR-01000477768-3, BRD-K43187796-001-02-3, BRD-K43187796-237-01-5, Z56754864, F0919-1266, Indole-3-butyric acid, PESTANAL(R), analytical standard, 67085FE2-19DF-4524-B354-17BD9781B318, Indole-3-butyric acid, plant cell culture tested, BioReagent |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | OC=O)CCCcc[nH]cc5cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Indole-3-butyric acid (IBA) is a plant hormone in the auxin family and is an ingredient in many commercial plant rooting horticultural products. Indole-3-butyric acid is found in common pea, potato, and corn. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P61769 |
| Uniprot Id | P61769 |
| Iupac Name | 4-(1H-indol-3-yl)butanoic acid |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H13NO2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | JTEDVYBZBROSJT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | [3-(3-Indolyl)propyl]carboxylic acid, &beta, -indolebutyric acid, 1H-Indole-3-butanoate, 1H-Indole-3-butanoic acid, 1H-Indole-3-butanoic acid (9CI), 1H-Indole-3-butyrate, 1H-Indole-3-butyric acid, 3-Indole butyrate, 3-Indole butyric acid, 3-Indolebutyrate, 3-Indolebutyric acid, 3-Indolyl-g-butyrate, 3-Indolyl-g-butyric acid, 3-Indolyl-gamma-butyrate, 3-Indolyl-gamma-butyric acid, 3-Indolyl-γ-butyrate, 3-Indolyl-γ-butyric acid, 3-Indolylbutyric acid, 3-Iodolebutyrate, 4-(1H-Indol-3-yl)-butyrate, 4-(1H-Indol-3-yl)-butyric acid, 4-(1H-indol-3-yl)butanoate, 4-(1H-indol-3-yl)butanoic acid, 4-(1H-Indol-3-yl)butyric acid, 4-(3-1H-Indolyl)butyrate, 4-(3-1H-Indolyl)butyric acid, 4-(3-Indole)-butyrate, 4-(3-Indole)-butyric acid, 4-(3-Indolyl)butanoic acid, 4-(3-Indolyl)butyrate, 4-(3-Indolyl)butyric acid, 4-(Indol-3-yl)butyrate, 4-(Indol-3-yl)butyric acid, 4-(indolyl)- butyrate, 4-(indolyl)- butyric acid, 4-(Indolyl)butyric acid, 4-indol-3-ylbutyrate, 4-indol-3-Ylbutyric acid, 4-Indol-3-ylbutyric-acid, B-indolebutyrate, B-indolebutyric acid, Beta-iba, Beta-indolebutyrate, Beta-indolebutyric acid, Beta-indolylbutyric acid, Butyric acid, 4-(indolyl)-, gamma-(Indol-3-yl)butyric acid, gamma-(Indole-3)-butyric acid, IBA, Indol-3,4'-yl butyric acid, Indolbutyric acid, Indole 3-butyrate, Indole 3-butyric acid, Indole butyric acid, Indole-3 Butyrate, Indole-3 Butyric acid, Indole-3-butanoate, Indole-3-butanoic acid, Indole-3-Butrylate, Indole-3-Butrylic acid, Indole-3-butyrate, Indole-3-butyric acid (8CI), Indolebutyrate, Indolebutyric acid, Indolyl-3-butyrate, Indolyl-3-butyric acid, Seradix, 4-(indol-3-yl)Butyric acid, Indole-3-butyric acid, 4-(indol-3-yl)Butyrate, 4-indol-3-Ylbutyrate, Indolebutyric acid, monoammonium salt, Indolebutyric acid, monopotassium salt, Indolebutyric acid, monosodium salt, 4-(1H-indol-3-yl)-Butyrate, 4-(1H-indol-3-yl)-Butyric acid, 4-(1H-indol-3-yl)Butanoate, 4-(1H-Indol-3-yl)butanoic acid, 4-(Indolyl)- butyrate, 4-(Indolyl)- butyric acid, 4-indol-3-Ylbutyric-acid, b-Indolebutyrate, b-Indolebutyric acid, beta-Indolebutyrate, beta-Indolebutyric acid, Indole-3 butyrate, Indole-3 butyric acid, Indole-3-butrylate, Indole-3-butrylic acid, 4-(Indol-3-yl)butanoate, beta-IBA, beta-Indolylbutyric acid, β-IBA, β-Indolebutyric acid, β-Indolylbutyric acid, γ-(Indol-3-yl)butyric acid, γ-(Indole-3)-butyric acid, indole-3-butyric acid |
| Substituent Name | Indole, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Pyrrole, Azacycle, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, c[nH]c |
| Compound Name | Indole-3-Butyric Acid |
| Kingdom | Organic compounds |
| Exact Mass | 203.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 203.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all