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

• ChemBase ID: 213514
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-14-17-7-9-21(27)15(2)23(17)30-24(29)18(14)8-10-22(28)25-12-11-16-13-26-20-6-4-3-5-19(16)20/h3-7,9,13,26-27H,8,10-12H2,1-2H3,(H,25,28)
• InChIKey: JSAKOZSBQASHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269424
• PubChem CID: 6236200

CALCULATED PROPERTIES

• Acid pKa: 8.221923
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7848673
• LogD (pH = 7.4): 3.725113
• Log P: 3.785686
• Molar Refractivity: 115.2502 cm^3
• Polarizability: 45.121555 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds