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

• ChemBase ID: 118482
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c2cc(C(=O)O)ccc2[nH]c1)C(=O)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(c[nH]2)C(=O)C
• InChI: InChI=1S/C11H9NO3/c1-6(13)9-5-12-10-3-2-7(11(14)15)4-8(9)10/h2-5,12H,1H3,(H,14,15)
• InChIKey: MEYLFQCWVDJSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 444991-59-7
• MDL Number: MFCD09032014
• PubChem SID: 162098502
• PubChem CID: 11557497

CALCULATED PROPERTIES

• Acid pKa: 3.965879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25502887
• LogD (pH = 7.4): -1.8910748
• Log P: 1.2872382
• Molar Refractivity: 54.8035 cm^3
• Polarizability: 21.597197 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.84

Product Information

• Purity: 95+%