3-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 17233
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c12c([nH]c(c1C)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)
• InChIKey: NCXGWFIXUJHVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-1H-indole-2-carboxylic acid
• Synonyms: 3-Methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 10590-73-5
• MDL Number: MFCD01652241
• PubChem SID: 160980540
• PubChem CID: 2752638

CALCULATED PROPERTIES

• Acid pKa: 3.449827
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12315869
• LogD (pH = 7.4): -1.2267585
• Log P: 2.1630132
• Molar Refractivity: 49.3194 cm^3
• Polarizability: 19.630648 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false