1,3-dimethyl-1H-indole

• ChemBase ID: 129484
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: c1c2c(ccc1)c(cn2C)C
• Canonical SMILES: Cn1cc(c2c1cccc2)C
• InChI: InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3
• InChIKey: NAPPMSNSLWACIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-indole
• IUPAC Traditional name: 1H-indole, 1,3-dimethyl-
• Synonyms: 4-Methyl-2,3-benzopyrrole; Skatole

Database IDs

• CAS Number: 83-34-1
• PubChem SID: 162223777
• PubChem CID: 6736; 70130
• CHEBI ID: 9171
• Chemspider ID: 6480
• Unique Ingredient Identifier: 9W945B5H7R
• Wikipedia Title: Skatole

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8091052
• LogD (pH = 7.4): 2.8091052
• Log P: 2.8091052
• Molar Refractivity: 47.0824 cm^3
• Polarizability: 19.182543 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: White crystalline solid
• Melting Point: 93 - °C
• Boiling Point: 265°C