N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 216512
• Molecular Formular: C27H27ClN2O4
• Molecular Mass: 478.96728
• Monoisotopic Mass: 478.16593503
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C27H27ClN2O4/c1-15-19-10-16-6-8-27(2,3)34-23(16)13-24(19)33-26(32)20(15)12-25(31)29-9-7-17-14-30-22-5-4-18(28)11-21(17)22/h4-5,10-11,13-14,30H,6-9,12H2,1-3H3,(H,29,31)
• InChIKey: NQOHGCYBWVAUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164272422
• PubChem CID: 16406819

CALCULATED PROPERTIES

• Acid pKa: 14.49823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7592435
• LogD (pH = 7.4): 4.7592435
• Log P: 4.7592435
• Molar Refractivity: 131.8627 cm^3
• Polarizability: 51.84643 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds