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

• ChemBase ID: 216668
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3)O)c[nH]2
• InChI: InChI=1S/C24H24N2O5/c1-14-18-5-3-16(27)11-22(18)31-24(29)19(14)6-8-23(28)25-10-9-15-13-26-21-7-4-17(30-2)12-20(15)21/h3-5,7,11-13,26-27H,6,8-10H2,1-2H3,(H,25,28)
• InChIKey: RBMBLZOWNNWQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272578
• PubChem CID: 8016256

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.112313
• LogD (pH = 7.4): 2.9632251
• Log P: 3.1145935
• Molar Refractivity: 116.6722 cm^3
• Polarizability: 45.867573 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