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

• ChemBase ID: 202680
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C22H24N2O2/c1-4-26-17-9-7-8-16(14-17)12-13-22-21(2,3)18-10-5-6-11-19(18)24(22)15-20(25)23-22/h5-14H,4,15H2,1-3H3,(H,23,25)/b13-12+
• InChIKey: ZYFXWEJPPSRXQT-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258590
• PubChem CID: 5797856

CALCULATED PROPERTIES

• Acid pKa: 11.00788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.681053
• LogD (pH = 7.4): 4.680959
• Log P: 4.681054
• Molar Refractivity: 104.4886 cm^3
• Polarizability: 39.741337 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds