8-ethoxy-6-(1H-indol-3-yl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 221304
• Molecular Formular: C21H19NO3
• Molecular Mass: 333.38046
• Monoisotopic Mass: 333.13649347
• SMILES: c12c(c(oc2C)C)c(=O)cc(c2c[nH]c3c2cccc3)cc1OCC
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19NO3/c1-4-24-19-10-14(16-11-22-17-8-6-5-7-15(16)17)9-18(23)20-12(2)25-13(3)21(19)20/h5-11,22H,4H2,1-3H3
• InChIKey: DXSHHUXZWNUZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-6-(1H-indol-3-yl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 8-ethoxy-6-(1H-indol-3-yl)-1,3-dimethylcyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164277214
• PubChem CID: 1277144

CALCULATED PROPERTIES

• Acid pKa: 14.670502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3144124
• LogD (pH = 7.4): 3.3144124
• Log P: 3.3144124
• Molar Refractivity: 100.806 cm^3
• Polarizability: 38.103394 Å^3
• Polar Surface Area: 55.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds