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

• ChemBase ID: 218722
• Molecular Formular: C29H26N2O5
• Molecular Mass: 482.52714
• Monoisotopic Mass: 482.18417194
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC(Cc1c[nH]c3c1cccc3)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C29H26N2O5/c1-18(13-20-16-30-26-6-4-3-5-23(20)26)31-28(32)17-35-22-11-12-24-25(15-29(33)36-27(24)14-22)19-7-9-21(34-2)10-8-19/h3-12,14-16,18,30H,13,17H2,1-2H3,(H,31,32)
• InChIKey: VEJKISWQFYISIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274632
• PubChem CID: 16408673

CALCULATED PROPERTIES

• Acid pKa: 14.709095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.324404
• LogD (pH = 7.4): 4.324404
• Log P: 4.324404
• Molar Refractivity: 145.7041 cm^3
• Polarizability: 53.689754 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