3-methyl-1H-indole-5-carboxylic acid

• ChemBase ID: 31789
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c12cc(C(=O)O)ccc2[nH]cc1C
• Canonical SMILES: Cc1c[nH]c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C10H9NO2/c1-6-5-11-9-3-2-7(10(12)13)4-8(6)9/h2-5,11H,1H3,(H,12,13)
• InChIKey: NZUSFHSAVRYCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1H-indole-5-carboxylic acid
• Synonyms: 3-Methyl-1H-indole-5-carboxylic acid

Database IDs

• CAS Number: 588688-44-2
• MDL Number: MFCD11052228
• PubChem SID: 160995096
• PubChem CID: 17028229

CALCULATED PROPERTIES

• Acid pKa: 3.9750276
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7095403
• LogD (pH = 7.4): -0.9302059
• Log P: 2.2430122
• Molar Refractivity: 49.4419 cm^3
• Polarizability: 19.620703 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