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

• ChemBase ID: 202751
• Molecular Formular: C29H30N2O3
• Molecular Mass: 454.5601
• Monoisotopic Mass: 454.22564283
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(OCc2ccccc2)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCc1ccccc1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C29H30N2O3/c1-4-33-26-18-21(14-15-25(26)34-20-22-10-6-5-7-11-22)16-17-29-28(2,3)23-12-8-9-13-24(23)31(29)19-27(32)30-29/h5-18H,4,19-20H2,1-3H3,(H,30,32)/b17-16+
• InChIKey: WWGUDWUXFAXHEG-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258661
• PubChem CID: 5924250

CALCULATED PROPERTIES

• Acid pKa: 10.77786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.247854
• LogD (pH = 7.4): 6.247695
• Log P: 6.247856
• Molar Refractivity: 135.5644 cm^3
• Polarizability: 51.85613 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