Summary

IMPPAT Phytochemical identifier: IMPHY000706

Phytochemical name: 4-Chloroindole-3-acetic acid

Synonymous chemical names:
4-chloro-1h-indole-3-acetic acid

External chemical identifiers:
CID:100413, ChEMBL:CHEMBL309993, ChEBI:20339, ZINC:ZINC000000407973, SureChEMBL:SCHEMBL154385, MolPort-001-832-190

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Chemical structure information

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

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)

InChIKey:
WNCFBCKZRJDRKZ-UHFFFAOYSA-N

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

Functional groups:
CC(=O)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: -0.386

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Chemical structure download