N-[2-(1H-indol-3-yl)ethyl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 220111
• Molecular Formular: C28H24N2O5
• Molecular Mass: 468.50056
• Monoisotopic Mass: 468.16852188
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCCc1c[nH]c3c1cccc3)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N2O5/c1-33-20-8-6-18(7-9-20)24-16-35-26-14-21(10-11-23(26)28(24)32)34-17-27(31)29-13-12-19-15-30-25-5-3-2-4-22(19)25/h2-11,14-16,30H,12-13,17H2,1H3,(H,29,31)
• InChIKey: LPCKKDXFWJMKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164276021
• PubChem CID: 17571961

CALCULATED PROPERTIES

• Acid pKa: 14.742338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.028839
• LogD (pH = 7.4): 4.028839
• Log P: 4.028839
• Molar Refractivity: 131.9242 cm^3
• Polarizability: 51.83129 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds