N-(1H-indol-5-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 218105
• Molecular Formular: C28H20N2O4
• Molecular Mass: 448.4694
• Monoisotopic Mass: 448.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C28H20N2O4/c1-16-20-12-22-23(17-5-3-2-4-6-17)15-33-25(22)14-26(20)34-28(32)21(16)13-27(31)30-19-7-8-24-18(11-19)9-10-29-24/h2-12,14-15,29H,13H2,1H3,(H,30,31)
• InChIKey: OZZHYKOUNSETSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164274015
• PubChem CID: 16408083

CALCULATED PROPERTIES

• Acid pKa: 10.942096
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.942043
• LogD (pH = 7.4): 4.94192
• Log P: 4.9420443
• Molar Refractivity: 129.7952 cm^3
• Polarizability: 52.626427 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds