N-(1H-indol-5-yl)-2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 218843
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)Nc1cc2c([nH]cc2)cc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H20N2O4/c1-12-8-18(27-3)21-13(2)16(22(26)28-19(21)9-12)11-20(25)24-15-4-5-17-14(10-15)6-7-23-17/h4-10,23H,11H2,1-3H3,(H,24,25)
• InChIKey: MMSGFXKPYMLTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164274753
• PubChem CID: 16408788

CALCULATED PROPERTIES

• Acid pKa: 10.873263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4914439
• LogD (pH = 7.4): 3.4912996
• Log P: 3.4914455
• Molar Refractivity: 107.3223 cm^3
• Polarizability: 41.496822 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