Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001835

Phytochemical name: Indole

Synonymous chemical names:
indole, 1h-indole, Indole, indol

External chemical identifiers:
CID:CID_798, ChEMBL:CHEMBL15844, ChEBI:CHEBI:16881, ZINC:ZINC000014516984, FDASRS:8724FJW4M5, SureChEMBL:SCHEMBL698, MolPort-001-738-532

---

Chemical structure information

SMILES:
c1ccc2c(c1)[nH]cc2

InChI:
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChIKey:
SIKJAQJRHWYJAI-UHFFFAOYSA-N

DeepSMILES:
cccccc6)[nH]cc5

Functional groups:
c[nH]c

Link to spectral information:
MSBNK-RIKEN-PR100053

---

Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

---

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: -0.407

---

Chemical structure download