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

• ChemBase ID: 212794
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NCCc2c[nH]c3c2cccc3)C)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H24N2O4/c1-14-10-20(23-15(2)12-22(27)30-21(23)11-14)29-16(3)24(28)25-9-8-17-13-26-19-7-5-4-6-18(17)19/h4-7,10-13,16,26H,8-9H2,1-3H3,(H,25,28)
• InChIKey: MFIFALKLGXNXSM-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]propanamide
• IUPAC Traditional name: 2-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164268704
• PubChem CID: 4965897

CALCULATED PROPERTIES

• Acid pKa: 14.993109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0138817
• LogD (pH = 7.4): 4.0138817
• Log P: 4.0138817
• Molar Refractivity: 115.0865 cm^3
• Polarizability: 45.193882 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