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

• ChemBase ID: 217962
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C28H30N2O5/c1-17(2)16-34-21-6-7-22-18(3)23(28(32)35-26(22)14-21)9-10-27(31)29-12-11-19-15-30-25-13-20(33-4)5-8-24(19)25/h5-8,13-15,30H,1,9-12,16H2,2-4H3,(H,29,31)
• InChIKey: CZUOULCYVJBIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273872
• PubChem CID: 16407949

CALCULATED PROPERTIES

• Acid pKa: 15.233082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.235098
• LogD (pH = 7.4): 4.2350984
• Log P: 4.235099
• Molar Refractivity: 134.5992 cm^3
• Polarizability: 53.06878 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds