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

• ChemBase ID: 262406
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(c[nH]c2c1c(ccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1c(C)ccc2
• InChI: InChI=1S/C10H9NO2/c1-6-3-2-4-8-9(6)7(5-11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
• InChIKey: ADKWDRQMDHFTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-1H-indole-3-carboxylic acid
• Synonyms: 4-methyl-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 858515-65-8
• MDL Number: MFCD07776742
• PubChem SID: 164318316
• PubChem CID: 28806310

CALCULATED PROPERTIES

• Acid pKa: 3.5197978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.27037886
• LogD (pH = 7.4): -1.1263659
• Log P: 2.2430122
• Molar Refractivity: 49.4419 cm^3
• Polarizability: 19.629381 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%; 95+%; 98%