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

• ChemBase ID: 203867
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(OCC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(C)C)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C25H30N2O3/c1-17(2)16-30-21-11-10-18(14-22(21)29-5)12-13-25-24(3,4)19-8-6-7-9-20(19)27(25)15-23(28)26-25/h6-14,17H,15-16H2,1-5H3,(H,26,28)/b13-12+
• InChIKey: QGTVPTQVTVJGKZ-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259777
• PubChem CID: 5790189

CALCULATED PROPERTIES

• Acid pKa: 10.723866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.410876
• LogD (pH = 7.4): 5.4106956
• Log P: 5.410878
• Molar Refractivity: 119.9474 cm^3
• Polarizability: 45.936714 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