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

• ChemBase ID: 10837
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(c2c([nH]1)cccc2)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1c([nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-6(14)12-9-7-4-2-3-5-8(7)13-10(9)11(15)16/h2-5,13H,1H3,(H,12,14)(H,15,16)
• InChIKey: GWFDHYBEJIZTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56545-53-0
• MDL Number: MFCD00997483
• PubChem SID: 160974144
• PubChem CID: 644669

CALCULATED PROPERTIES

• Acid pKa: 3.8320274
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.1339662
• LogD (pH = 7.4): -1.7100692
• Log P: 1.5373023
• Molar Refractivity: 59.1412 cm^3
• Polarizability: 22.752886 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