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

• ChemBase ID: 219821
• Molecular Formular: C29H26N2O6
• Molecular Mass: 498.52654
• Monoisotopic Mass: 498.17908656
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCCc1c[nH]c3c1cccc3)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N2O6/c1-18-29(37-21-9-7-20(34-2)8-10-21)28(33)24-12-11-22(15-26(24)36-18)35-17-27(32)30-14-13-19-16-31-25-6-4-3-5-23(19)25/h3-12,15-16,31H,13-14,17H2,1-2H3,(H,30,32)
• InChIKey: RTUIRLGPLQHWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275731
• PubChem CID: 17571706

CALCULATED PROPERTIES

• Acid pKa: 14.727494
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.119852
• LogD (pH = 7.4): 4.119852
• Log P: 4.119852
• Molar Refractivity: 139.5185 cm^3
• Polarizability: 54.27475 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds