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

• ChemBase ID: 87306
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: [nH]1cc(c2c1cccc2C(=O)O)C
• Canonical SMILES: OC(=O)c1cccc2c1c(C)c[nH]2
• InChI: InChI=1S/C10H9NO2/c1-6-5-11-8-4-2-3-7(9(6)8)10(12)13/h2-5,11H,1H3,(H,12,13)
• InChIKey: JXAMZDOUELWKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1159511-18-8
• MDL Number: MFCD11869751
• PubChem SID: 162074415
• PubChem CID: 44119203

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.32580665
• LogD (pH = 7.4): -1.1077996
• Log P: 2.2430122
• Molar Refractivity: 49.4419 cm^3
• Polarizability: 19.626497 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.5773447
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 97%