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

• ChemBase ID: 216552
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3C)O)c[nH]2
• InChI: InChI=1S/C25H26N2O5/c1-14-18-5-8-22(28)15(2)24(18)32-25(30)19(14)6-9-23(29)26-11-10-16-13-27-21-7-4-17(31-3)12-20(16)21/h4-5,7-8,12-13,27-28H,6,9-11H2,1-3H3,(H,26,29)
• InChIKey: DLEMNYFQAATYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272462
• PubChem CID: 16406844

CALCULATED PROPERTIES

• Acid pKa: 8.221923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.627196
• LogD (pH = 7.4): 3.5674417
• Log P: 3.6280148
• Molar Refractivity: 121.7134 cm^3
• Polarizability: 47.634163 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds