9a-[(E)-2-[4-(benzyloxy)-3-ethoxyphenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 208729
• Molecular Formular: C30H32N2O3
• Molecular Mass: 468.58668
• Monoisotopic Mass: 468.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(OCc2ccccc2)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCc1ccccc1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C30H32N2O3/c1-5-34-27-18-22(12-14-26(27)35-20-23-9-7-6-8-10-23)15-16-30-29(3,4)24-17-21(2)11-13-25(24)32(30)19-28(33)31-30/h6-18H,5,19-20H2,1-4H3,(H,31,33)/b16-15+
• InChIKey: VAWDNIBKZVQCRJ-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-[4-(benzyloxy)-3-ethoxyphenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(E)-2-[4-(benzyloxy)-3-ethoxyphenyl]ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164264639
• PubChem CID: 6216648

CALCULATED PROPERTIES

• Acid pKa: 10.832174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.761276
• LogD (pH = 7.4): 6.761135
• Log P: 6.761277
• Molar Refractivity: 140.6056 cm^3
• Polarizability: 53.62115 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds