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

• ChemBase ID: 244326
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(c2c([nH]c1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C10H9NO2/c1-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)
• InChIKey: TZNAHYKFVSHGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10242-02-1
• MDL Number: MFCD06203285
• PubChem SID: 164300236
• PubChem CID: 18385291

CALCULATED PROPERTIES

• Acid pKa: 3.5380664
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28796276
• LogD (pH = 7.4): -1.1206518
• Log P: 2.2430122
• Molar Refractivity: 49.4419 cm^3
• Polarizability: 19.628748 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%; 95+%; 98%