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

• ChemBase ID: 217995
• Molecular Formular: C26H20N2O5
• Molecular Mass: 440.4474
• Monoisotopic Mass: 440.13722175
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc3c([nH]cc3)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C26H20N2O5/c1-31-19-5-2-16(3-6-19)22-14-26(30)33-24-13-20(7-8-21(22)24)32-15-25(29)28-18-4-9-23-17(12-18)10-11-27-23/h2-14,27H,15H2,1H3,(H,28,29)
• InChIKey: KUJNTYSYODCPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273905
• PubChem CID: 16407981

CALCULATED PROPERTIES

• Acid pKa: 12.496533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.912263
• LogD (pH = 7.4): 3.9122596
• Log P: 3.912263
• Molar Refractivity: 133.4761 cm^3
• Polarizability: 48.149017 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds