1-acetyl-1H-indole-4-carboxylic acid

• ChemBase ID: 814476
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1cc2c(cccc2n1C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)n1ccc2c1cccc2C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-7(13)12-6-5-8-9(11(14)15)3-2-4-10(8)12/h2-6H,1H3,(H,14,15)
• InChIKey: KYGCYNPGYCKLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 1-acetylindole-4-carboxylic acid
• Synonyms: 1-acetyl-1H-indole-4-carboxylic acid

Database IDs

• CAS Number: 1196157-13-7

CALCULATED PROPERTIES

• Acid pKa: 3.576984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8681536
• LogD (pH = 7.4): -2.3015337
• Log P: 1.0493999
• Molar Refractivity: 53.671 cm^3
• Polarizability: 21.597609 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%