Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004874

Phytochemical name: Indole-3-carboxaldehyde

Synonymous chemical names:
indole-3-carboxaldehyde, 3-formylindole

External chemical identifiers:
CID:CID_10256, ChEMBL:CHEMBL147741, ChEBI:CHEBI:28238, ZINC:ZINC000000087959, FDASRS:7FN04C32UO, SureChEMBL:SCHEMBL56373, MolPort-000-139-987

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Chemical structure information

SMILES:
O=Cc1c[nH]c2c1cccc2

InChI:
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H

InChIKey:
OLNJUISKUQQNIM-UHFFFAOYSA-N

DeepSMILES:
O=Ccc[nH]cc5cccc6

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS009104, MSBNK-RIKEN_ReSpect-PS009102, MSBNK-RIKEN_ReSpect-PS009103, MSBNK-RIKEN_ReSpect-PS009105, MSBNK-RIKEN_ReSpect-PS009101, MSBNK-RIKEN_ReSpect-PS108903, MSBNK-RIKEN_ReSpect-PS108904, MSBNK-RIKEN_ReSpect-PS108905, MSBNK-UFZ-UA005101, MSBNK-RIKEN_ReSpect-PS108902, MSBNK-RIKEN-PR101043, MSBNK-RIKEN_ReSpect-PS108901, MSBNK-RIKEN-PR100985, MSBNK-IPB_Halle-PB000506, MSBNK-IPB_Halle-PB000508, MSBNK-IPB_Halle-PB000509, MSBNK-RIKEN-PR010110, MSBNK-IPB_Halle-PB000507, MSBNK-RIKEN-PR010111, MSBNK-RIKEN-PR100054, MSBNK-RIKEN-PR100508, MSBNK-RIKEN-PR100509, MSBNK-RIKEN-PR100986

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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: 0.095

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Chemical structure download