methyl 4-[2-(1H-indol-3-yl)-2-oxoacetamido]benzoate

• ChemBase ID: 223230
• Molecular Formular: C18H14N2O4
• Molecular Mass: 322.31476
• Monoisotopic Mass: 322.09535694
• SMILES: c1(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2)c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)16(21)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22)
• InChIKey: LVAWXKZAAWDXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(1H-indol-3-yl)-2-oxoacetamido]benzoate
• IUPAC Traditional name: methyl 4-[2-(1H-indol-3-yl)-2-oxoacetamido]benzoate

Database IDs

• PubChem SID: 164279140
• PubChem CID: 2176047

CALCULATED PROPERTIES

• Acid pKa: 11.083124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0270274
• LogD (pH = 7.4): 3.0269427
• Log P: 3.0270283
• Molar Refractivity: 89.6448 cm^3
• Polarizability: 34.477062 Å^3
• Polar Surface Area: 88.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds