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

• ChemBase ID: 208138
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C23H26N2O2/c1-5-27-20-9-7-6-8-17(20)12-13-23-22(3,4)18-14-16(2)10-11-19(18)25(23)15-21(26)24-23/h6-14H,5,15H2,1-4H3,(H,24,26)/b13-12+
• InChIKey: MTHPSJXMLNEZBU-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-(2-ethoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(E)-2-(2-ethoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164264048
• PubChem CID: 6216573

CALCULATED PROPERTIES

• Acid pKa: 11.071132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1944747
• LogD (pH = 7.4): 5.1943936
• Log P: 5.1944757
• Molar Refractivity: 109.5298 cm^3
• Polarizability: 41.507805 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds