N-[1-(1H-indol-3-yl)propan-2-yl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 217909
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22N2O4/c1-14-9-23(27)29-21-11-17(7-8-18(14)21)28-13-22(26)25-15(2)10-16-12-24-20-6-4-3-5-19(16)20/h3-9,11-12,15,24H,10,13H2,1-2H3,(H,25,26)
• InChIKey: DXOBBHATXXRXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273819
• PubChem CID: 16407898

CALCULATED PROPERTIES

• Acid pKa: 14.86253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3482711
• LogD (pH = 7.4): 3.3482711
• Log P: 3.3482711
• Molar Refractivity: 109.9702 cm^3
• Polarizability: 43.426346 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