3-methyl-1H-indole-6-carboxylic acid

• ChemBase ID: 294044
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O=C(c1cc2c(cc1)c(C)c[nH]2)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]cc2C
• InChI: InChI=1S/C10H9NO2/c1-6-5-11-9-4-7(10(12)13)2-3-8(6)9/h2-5,11H,1H3,(H,12,13)
• InChIKey: NYOPDHGKWNANDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indole-6-carboxylic acid
• IUPAC Traditional name: 3-methyl-1H-indole-6-carboxylic acid
• Synonyms: 3-Methyl-1H-indole-6-carboxylic acid

Database IDs

• CAS Number: 201286-69-3
• MDL Number: MFCD09751723
• PubChem SID: 180679575
• PubChem CID: 21935385

CALCULATED PROPERTIES

• Acid pKa: 3.905052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6421859
• LogD (pH = 7.4): -0.9679617
• Log P: 2.2430122
• Molar Refractivity: 49.4419 cm^3
• Polarizability: 19.624086 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%