methyl 2-(4-chloro-1H-indol-3-yl)acetate
PubChem CID: 161268
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| Compound Synonyms | 19077-78-2, methyl 2-(4-chloro-1H-indol-3-yl)acetate, methyl 4-chloroindole-3-acetate, Methyl 4-chloroindolyl-3-acetate, 1H-Indole-3-acetic acid, 4-chloro-, methyl ester, 4-chloroindole-3-acetic acid methyl ester, Methyl 4-chloro-1H-indole-3-acetate, 4-Chloroindolyl-3-acetic acid methyl ester, 4-Chloro-indoleacetic acid methyl ester, J94KP69SZB, Methyl (4-chloro-1H-indol-3-yl)acetate, UNII-J94KP69SZB, MFCD18641977, SCHEMBL152993, DTXSID20172571, CHEBI:190058, SYPGJEURLIGNPE-UHFFFAOYSA-N, AC5055, AKOS022177808, SY048039, methyl2-(4-chloro-1H-indol-3-yl)acetate, DB-360601, Methyl (4-chloro-1H-indol-3-yl)acetate #, NS00125478, EN300-221681, Q27281365, INDOLE-3-ACETIC ACID, 4-CHLORO-, METHYL ESTER, Z1509586342 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | COC=O)Ccc[nH]cc5cCl)ccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Auxin from the seeds of Pisum sativum (pea). Methyl 4-chloro-1H-indole-3-acetate is found in many foods, some of which are pulses, grass pea, lentils, and broad bean. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 247.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(4-chloro-1H-indol-3-yl)acetate |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolyl carboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10ClNO2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | SYPGJEURLIGNPE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 1H-Indole-3-acetic acid, 4-chloro-, methyl ester, 4-chloro-indoleacetic Acid Methyl Ester, 4-Chloroindole-3-acetic acid methyl ester, 4-Chloroindolyl-3-acetic acid methyl ester, Methyl (4-chloro-1H-indol-3-yl)acetate, Methyl 4-chloro-1H-indole-3-acetate, Methyl 4-chloroindolyl-3-acetate, Methyl 4-chloro-1H-indole-3-acetic acid, 4-chloro-Indoleacetic acid methyl ester, Methyl 2-(4-chloro-1H-indol-3-yl)acetic acid, methyl-4-chloroindole-3-acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cCl, c[nH]c |
| Compound Name | methyl 2-(4-chloro-1H-indol-3-yl)acetate |
| Kingdom | Organic compounds |
| Exact Mass | 223.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.04 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 223.65 |
| 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/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3 |
| Smiles | COC(=O)CC1=CNC2=C1C(=CC=C2)Cl |
| 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