N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 218300
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC)C)c(co3)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C27H26N2O5/c1-14-9-22-25(26-24(14)15(2)13-33-26)16(3)20(27(31)34-22)11-23(30)28-8-7-17-12-29-21-10-18(32-4)5-6-19(17)21/h5-6,9-10,12-13,29H,7-8,11H2,1-4H3,(H,28,30)
• InChIKey: SRJGNFDIVFJHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164274210
• PubChem CID: 16408272

CALCULATED PROPERTIES

• Acid pKa: 14.673581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1595564
• LogD (pH = 7.4): 4.1595564
• Log P: 4.1595564
• Molar Refractivity: 129.0138 cm^3
• Polarizability: 51.33562 Å^3
• Polar Surface Area: 93.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds