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

• ChemBase ID: 221299
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H24N2O4/c1-15-11-24(28)30-22-13-21(29-2)16(12-19(15)22)7-8-23(27)25-10-9-17-14-26-20-6-4-3-5-18(17)20/h3-6,11-14,26H,7-10H2,1-2H3,(H,25,27)
• InChIKey: HUQKMFCCBJCZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277209
• PubChem CID: 42507456

CALCULATED PROPERTIES

• Acid pKa: 15.414263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5360296
• LogD (pH = 7.4): 3.5360296
• Log P: 3.5360296
• Molar Refractivity: 115.3754 cm^3
• Polarizability: 45.267853 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds