N-[2-(6-methoxy-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: 218222
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C28H30N2O5/c1-16-21-11-17-7-9-28(2,3)35-24(17)14-25(21)34-27(32)22(16)13-26(31)29-10-8-18-15-30-23-12-19(33-4)5-6-20(18)23/h5-6,11-12,14-15,30H,7-10,13H2,1-4H3,(H,29,31)
• InChIKey: BIXBZFRXHSULPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-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-(6-methoxy-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: 164274132
• PubChem CID: 16408197

CALCULATED PROPERTIES

• Acid pKa: 14.72676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9975276
• LogD (pH = 7.4): 3.9975276
• Log P: 3.9975276
• Molar Refractivity: 133.5211 cm^3
• Polarizability: 52.499714 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds