Summary

IMPPAT Phytochemical identifier: IMPHY008891

Phytochemical name: methyl 2-(4-chloro-1H-indol-3-yl)acetate

Synonymous chemical names:
methyl-4-chloroindole-3-acetate

External chemical identifiers:
CID:161268, ZINC:ZINC000005997103, FDASRS:J94KP69SZB, SureChEMBL:SCHEMBL152993, MolPort-035-680-272

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Chemical structure information

SMILES:
COC(=O)Cc1c[nH]c2c1c(Cl)ccc2

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

InChIKey:
SYPGJEURLIGNPE-UHFFFAOYSA-N

DeepSMILES:
COC=O)Ccc[nH]cc5cCl)ccc6

Functional groups:
COC(C)=O, cCl, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolyl carboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.46

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Chemical structure download