Summary

IMPPAT Phytochemical identifier: IMPHY010225

Phytochemical name: Methyl 1-methoxy-1H-indole-3-carboxylate

Synonymous chemical names:
isoflavonoid phytoalexin, phytoalexin

External chemical identifiers:
CID:10465540, ChEMBL:CHEMBL318151, ZINC:ZINC000014517111, SureChEMBL:SCHEMBL1849453

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Chemical structure information

SMILES:
COC(=O)c1cn(c2c1cccc2)OC

InChI:
InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3

InChIKey:
JAAYVMHPQAMBJS-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccncc5cccc6))))))OC

Functional groups:
cC(=O)OC, cn(c)OC

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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: Indolecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.04

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Chemical structure download