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

• ChemBase ID: 220282
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCCc1c[nH]c3c1cccc3)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)occ(c2=O)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N2O4/c30-26(28-13-12-19-15-29-24-9-5-4-8-21(19)24)17-32-20-10-11-22-25(14-20)33-16-23(27(22)31)18-6-2-1-3-7-18/h1-11,14-16,29H,12-13,17H2,(H,28,30)
• InChIKey: RDPKIIYGKBIELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276192
• PubChem CID: 17572104

CALCULATED PROPERTIES

• Acid pKa: 14.733087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.18651
• LogD (pH = 7.4): 4.18651
• Log P: 4.18651
• Molar Refractivity: 125.461 cm^3
• Polarizability: 49.326275 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds