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

• ChemBase ID: 212679
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)cc(=O)o2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-14-9-19(23-15(2)11-22(27)29-20(23)10-14)28-13-21(26)24-8-7-16-12-25-18-6-4-3-5-17(16)18/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,24,26)
• InChIKey: ZDPKQLPBBMHHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268589
• PubChem CID: 4965580

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.995078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4451175
• LogD (pH = 7.4): 3.4451175
• Log P: 3.4451175
• Molar Refractivity: 110.5926 cm^3
• Polarizability: 43.35064 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds