N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 216681
• Molecular Formular: C29H26N2O6
• Molecular Mass: 498.52654
• Monoisotopic Mass: 498.17908656
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCc1c3c([nH]c1)ccc(c3)OC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C29H26N2O6/c1-34-20-5-3-18(4-6-20)24-15-29(33)37-27-14-22(7-9-23(24)27)36-17-28(32)30-12-11-19-16-31-26-10-8-21(35-2)13-25(19)26/h3-10,13-16,31H,11-12,17H2,1-2H3,(H,30,32)
• InChIKey: FHKDBABRGTVMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164272591
• PubChem CID: 16406927

CALCULATED PROPERTIES

• Acid pKa: 14.669841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7501574
• LogD (pH = 7.4): 3.7501574
• Log P: 3.7501574
• Molar Refractivity: 147.7485 cm^3
• Polarizability: 54.358604 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