N-(1H-indol-5-yl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 221954
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H22N2O4/c1-13-17-5-8-20(28-3)14(2)22(17)29-23(27)18(13)6-9-21(26)25-16-4-7-19-15(12-16)10-11-24-19/h4-5,7-8,10-12,24H,6,9H2,1-3H3,(H,25,26)
• InChIKey: ZPHXRWLYHJXFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164277864
• PubChem CID: 39377470

CALCULATED PROPERTIES

• Acid pKa: 13.939709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9360142
• LogD (pH = 7.4): 3.9360142
• Log P: 3.9360142
• Molar Refractivity: 111.9233 cm^3
• Polarizability: 43.339947 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