ContaminantDB: 1H-Indole, 6-methyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2026-04-03 01:42:57 UTC

Update Date

2026-08-25 23:24:38 UTC

Accession Number

CHEM059586

Identification

Common Name

1H-Indole, 6-methyl-

Class

Small Molecule

Description

1H-Indole, 6-methyl- belongs to the indoles, a subclass of indoles and derivatives within the organic compounds. This organoheterocyclic compound has the formula C9H9N1 and an average molecular weight of 131.18 g/mol.

Contaminant Sources

Not Available

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₉H₉N₁

Average Molecular Mass

131.178 g/mol

Monoisotopic Mass

131.073 g/mol

CAS Registry Number

08-02-20

IUPAC Name

6-methyl-1H-indole

Traditional Name

6-methyl-1H-indole

SMILES

CC1=CC2=C(C=CN2)C=C1

InChI Identifier

InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3

InChI Key

ONYNOPPOVKYGRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (6-METHYL-INDOLE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.68 g/L	ALOGPS
logP	2.59	ALOGPS
logP	2.59	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.19 m³·mol⁻¹	ChemAxon
Polarizability	15.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Methylindole

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

137928

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1H-Indole, 6-methyl- (CHEM059586)

Structure for CHEM059586: 1H-Indole, 6-methyl-