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

• ChemBase ID: 10988
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1c([nH]c2c1cc(F)cc2)C(=O)O
• InChI: InChI=1S/C11H9FN2O3/c1-5(15)13-9-7-4-6(12)2-3-8(7)14-10(9)11(16)17/h2-4,14H,1H3,(H,13,15)(H,16,17)
• InChIKey: WSYULBACYOKFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00997484
• PubChem SID: 160974295
• PubChem CID: 777727

CALCULATED PROPERTIES

• Acid pKa: 3.8331313
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.009801419
• LogD (pH = 7.4): -1.5668404
• Log P: 1.6800041
• Molar Refractivity: 59.3576 cm^3
• Polarizability: 22.474997 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