N-[2-(1H-indol-1-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 225414
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C24H24N2O4/c1-16-13-24(28)30-22-15-21(29-2)18(14-19(16)22)7-8-23(27)25-10-12-26-11-9-17-5-3-4-6-20(17)26/h3-6,9,11,13-15H,7-8,10,12H2,1-2H3,(H,25,27)
• InChIKey: KWXVERKSCUWTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164281324
• PubChem CID: 56763616

CALCULATED PROPERTIES

• Acid pKa: 15.458906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5482922
• LogD (pH = 7.4): 3.5482924
• Log P: 3.5482924
• Molar Refractivity: 114.9935 cm^3
• Polarizability: 45.268814 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds