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

• ChemBase ID: 202366
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCC)OCC
• Canonical SMILES: CCCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C26H32N2O3/c1-5-7-16-31-22-13-12-19(17-23(22)30-6-2)14-15-26-25(3,4)20-10-8-9-11-21(20)28(26)18-24(29)27-26/h8-15,17H,5-7,16,18H2,1-4H3,(H,27,29)/b15-14+
• InChIKey: HXKJTQQHPPEFCK-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258276
• PubChem CID: 5860735

CALCULATED PROPERTIES

• Acid pKa: 10.768819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.84728
• LogD (pH = 7.4): 5.8471174
• Log P: 5.847282
• Molar Refractivity: 124.8254 cm^3
• Polarizability: 47.78006 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds