Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009696

Phytochemical name: 2-(1H-indol-3-yl)acetaldehyde

Synonymous chemical names:
indole-3-acetaldehyde

External chemical identifiers:
CID:CID_800, ChEBI:CHEBI:18086, ZINC:ZINC000000895327, SureChEMBL:SCHEMBL107104

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Chemical structure information

SMILES:
O=CCc1c[nH]c2c1cccc2

InChI:
InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2

InChIKey:
WHOOUMGHGSPMGR-UHFFFAOYSA-N

DeepSMILES:
O=CCcc[nH]cc5cccc6

Functional groups:
CC=O, c[nH]c

Link to spectral information:
MSBNK-RIKEN-PR100147, MSBNK-RIKEN-PR100569

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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: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.701

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Chemical structure download