N-(1H-indol-5-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 218626
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H20N2O4/c1-13-17-5-4-16(27-2)12-20(17)28-22(26)18(13)6-8-21(25)24-15-3-7-19-14(11-15)9-10-23-19/h3-5,7,9-12,23H,6,8H2,1-2H3,(H,24,25)
• InChIKey: BEFKTHQFNQORPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274536
• PubChem CID: 16408579

CALCULATED PROPERTIES

• Acid pKa: 13.939709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4225929
• LogD (pH = 7.4): 3.4225929
• Log P: 3.4225929
• Molar Refractivity: 106.8821 cm^3
• Polarizability: 41.57253 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds