2-(3-acetyl-5-acetamido-1H-indol-1-yl)acetic acid

• ChemBase ID: 124994
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c1(cn(c2c1cc(NC(=O)C)cc2)CC(=O)O)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)c(cn2CC(=O)O)C(=O)C
• InChI: InChI=1S/C14H14N2O4/c1-8(17)12-6-16(7-14(19)20)13-4-3-10(5-11(12)13)15-9(2)18/h3-6H,7H2,1-2H3,(H,15,18)(H,19,20)
• InChIKey: GWESRIFJZAGPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-5-acetamido-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-acetyl-5-acetamidoindol-1-yl)acetic acid
• Synonyms: 2-(5-acetamido-3-acetyl-1H-indol-1-yl)acetic acid

Database IDs

• PubChem SID: 162219347
• PubChem CID: 52897384

CALCULATED PROPERTIES

• Acid pKa: 3.7270813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2036169
• LogD (pH = 7.4): -2.7253342
• Log P: 0.56902504
• Molar Refractivity: 73.3916 cm^3
• Polarizability: 28.357826 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true