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

• ChemBase ID: 212542
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-14-17-8-9-21(29-3)15(2)23(17)30-24(28)19(14)12-22(27)25-11-10-16-13-26-20-7-5-4-6-18(16)20/h4-9,13,26H,10-12H2,1-3H3,(H,25,27)
• InChIKey: JGAYILJXJUYEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268452
• PubChem CID: 4965164

CALCULATED PROPERTIES

• Acid pKa: 14.767516
• 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: 45.194134 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