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

• ChemBase ID: 225107
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H24N2O5/c1-15-17-8-9-20(29-2)23(30-3)22(17)31-24(28)18(15)14-21(27)25-11-13-26-12-10-16-6-4-5-7-19(16)26/h4-10,12H,11,13-14H2,1-3H3,(H,25,27)
• InChIKey: PBOYEERBXONTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281017
• PubChem CID: 56723679

CALCULATED PROPERTIES

• Acid pKa: 14.698196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8281815
• LogD (pH = 7.4): 2.8281815
• Log P: 2.8281815
• Molar Refractivity: 116.1716 cm^3
• Polarizability: 45.94477 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds