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

• ChemBase ID: 220474
• Molecular Formular: C28H24N2O4
• Molecular Mass: 452.50116
• Monoisotopic Mass: 452.17360726
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NC(Cc1c[nH]c3c1cccc3)C)cc2)c1ccccc1
• Canonical SMILES: O=C(NC(Cc1c[nH]c2c1cccc2)C)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C28H24N2O4/c1-18(13-20-15-29-25-10-6-5-9-22(20)25)30-27(31)17-33-21-11-12-23-26(14-21)34-16-24(28(23)32)19-7-3-2-4-8-19/h2-12,14-16,18,29H,13,17H2,1H3,(H,30,31)
• InChIKey: UGFVJCFKAGXEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276384
• PubChem CID: 17572278

CALCULATED PROPERTIES

• Acid pKa: 14.67963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.603085
• LogD (pH = 7.4): 4.603085
• Log P: 4.603085
• Molar Refractivity: 129.8798 cm^3
• Polarizability: 51.17095 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