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

• ChemBase ID: 216808
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)ccc(c3C)O)c[nH]2
• InChI: InChI=1S/C24H24N2O5/c1-13-17-5-7-21(27)14(2)23(17)31-24(29)18(13)11-22(28)25-9-8-15-12-26-20-6-4-16(30-3)10-19(15)20/h4-7,10,12,26-27H,8-9,11H2,1-3H3,(H,25,28)
• InChIKey: VBRKONHXGFTUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272718
• PubChem CID: 8016363

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1826105
• LogD (pH = 7.4): 3.121674
• Log P: 3.1834462
• Molar Refractivity: 117.1124 cm^3
• Polarizability: 45.792374 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds