N-(1H-indol-5-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 218777
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc2c([nH]cc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H16N2O4/c1-12-8-20(24)26-18-10-15(3-4-16(12)18)25-11-19(23)22-14-2-5-17-13(9-14)6-7-21-17/h2-10,21H,11H2,1H3,(H,22,23)
• InChIKey: PUENSXFIKUHYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164274687
• PubChem CID: 16408725

CALCULATED PROPERTIES

• Acid pKa: 12.496533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.93613
• LogD (pH = 7.4): 2.9361267
• Log P: 2.93613
• Molar Refractivity: 97.7422 cm^3
• Polarizability: 37.886635 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds