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

• ChemBase ID: 214011
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-14-10-20(29-3)23-15(2)18(24(28)30-21(23)11-14)12-22(27)25-9-8-16-13-26-19-7-5-4-6-17(16)19/h4-7,10-11,13,26H,8-9,12H2,1-3H3,(H,25,27)
• InChIKey: LZWXOALTRPKDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269921
• PubChem CID: 4869310

CALCULATED PROPERTIES

• Acid pKa: 14.722345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4870114
• LogD (pH = 7.4): 3.4870114
• Log P: 3.4870114
• Molar Refractivity: 115.1315 cm^3
• Polarizability: 45.194214 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds