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

• ChemBase ID: 208946
• Molecular Formular: C29H30N2O3
• Molecular Mass: 454.5601
• Monoisotopic Mass: 454.22564283
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C29H30N2O3/c1-20-10-12-24-23(16-20)28(2,3)29(30-27(32)18-31(24)29)15-14-21-11-13-25(26(17-21)33-4)34-19-22-8-6-5-7-9-22/h5-17H,18-19H2,1-4H3,(H,30,32)/b15-14+
• InChIKey: VLOSAJRSAJRTRB-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264856
• PubChem CID: 6216680

CALCULATED PROPERTIES

• Acid pKa: 10.791037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.4044676
• LogD (pH = 7.4): 6.404313
• Log P: 6.4044695
• Molar Refractivity: 135.857 cm^3
• Polarizability: 51.77676 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds