3-acetamido-5-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 30024
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-6-3-4-9-8(5-6)10(13-7(2)15)11(14-9)12(16)17/h3-5,14H,1-2H3,(H,13,15)(H,16,17)
• InChIKey: SLTGVGIKYCMSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-5-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-acetamido-5-methyl-1H-indole-2-carboxylic acid
• Synonyms: 3-Acetylamino-5-methyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD00753877
• PubChem SID: 160993331
• PubChem CID: 813709

CALCULATED PROPERTIES

• Acid pKa: 3.833097
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.38048756
• LogD (pH = 7.4): -1.1961408
• Log P: 2.0507236
• Molar Refractivity: 64.1824 cm^3
• Polarizability: 24.513874 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false