4-Chloroindole-3-acetic acid
PubChem CID: 100413
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| Compound Synonyms | 4-Chloroindole-3-acetic acid, 2519-61-1, 2-(4-chloro-1H-indol-3-yl)acetic acid, 1H-Indole-3-acetic acid, 4-chloro-, 4-chloro-1H-indole-3-acetic acid, 4-Cl-Iaa, 4-Chloro-IAA, 4-Chloroindole-3-acetate, MFCD00216155, CHEBI:20339, RF78HU5XXV, 4-chloroindolyl-3-acetic acid, DTXSID10179857, NSC 295294, NSC-295294, (4-chloro-1H-indol-3-yl)acetic acid, 4-chloroindoleacetic acid, 4-Chloroindole-3-aceticacid, 2-(4-Chloro-3-indolyl)acetic Acid, NSC295294, UNII-RF78HU5XXV, 4-Chloroindolyl-3-acetate, 4-chloro-3-indoleacetic acid, SCHEMBL154385, CHEMBL309993, 4-Chloro-1H-indole-3-acetate, DTXCID70102348, Indole-3-acetic acid, 4-chloro-, AKOS005207277, CS-W006267, FC20239, FS-3042, PD165928, SY030420, DB-006778, 2-(4-chloranyl-1H-indol-3-yl)ethanoic acid, EN300-221682, Q4637117, Z1269128767, 4-Chloro-1H-indole-3-acetic acid, 4-Chloro-IAA, 4-Chloroindoleacetic acid, 821-329-3 |
|---|---|
| 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)Ccc[nH]cc5cCl)ccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Auxin from the seeds of Pisum sativum (pea) and isolated from Pinus sylvestris (Scotch pine). 4-Chloro-1H-indole-3-acetic acid is found in many foods, some of which are broad bean, pulses, common pea, and grass pea. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-chloro-1H-indol-3-yl)acetic acid |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolyl carboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8ClNO2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | WNCFBCKZRJDRKZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | (4-chloro-1H-indol-3-yl)acetic acid, 1H-Indole-3-acetic acid, 4-chloro-, 4-chloro-1H-Indole-3-acetate, 4-Chloro-IAA, 4-Chloroindole-3-acetate, 4-Chloroindole-3-acetic acid, 4-Chloroindolyl-3-acetate, 4-chloroindolyl-3-acetic acid, 4-Cl-Iaa, 4-Chloroindolyl-3-acetic acid, 4-CL-IAA, 4-Chloro-1H-indole-3-acetate, (4-chloro-1H-indol-3-yl)Acetic acid, 4-chloro-IAA, 4-Chloro-1H-indole-3-acetic acid, 4-chloro-1h-indole-3-acetic acid |
| Substituent Name | Indole-3-acetic acid derivative, Indole, Halobenzene, Chlorobenzene, Benzenoid, Substituted pyrrole, Aryl halide, Aryl chloride, Heteroaromatic compound, Pyrrole, Azacycle, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Organochloride, Organohalogen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, cCl, c[nH]c |
| Compound Name | 4-Chloroindole-3-acetic acid |
| Kingdom | Organic compounds |
| Exact Mass | 209.024 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 209.024 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 209.63 |
| 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/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14) |
| Smiles | C1=CC2=C(C(=C1)Cl)C(=CN2)CC(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indole-3-acetic acid derivatives |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all