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

• ChemBase ID: 212675
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-13-16-7-8-20(26)14(2)22(16)29-23(28)18(13)11-21(27)24-10-9-15-12-25-19-6-4-3-5-17(15)19/h3-8,12,25-26H,9-11H2,1-2H3,(H,24,27)
• InChIKey: CNZKANKTXFLNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268585
• PubChem CID: 6235894

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3402817
• LogD (pH = 7.4): 3.2793455
• Log P: 3.3411174
• Molar Refractivity: 110.6492 cm^3
• Polarizability: 43.27819 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds