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

• ChemBase ID: 202448
• Molecular Formular: C27H34N2O3
• Molecular Mass: 434.57046
• Monoisotopic Mass: 434.25694296
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCCC)OCC
• Canonical SMILES: CCCCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C27H34N2O3/c1-5-7-10-17-32-23-14-13-20(18-24(23)31-6-2)15-16-27-26(3,4)21-11-8-9-12-22(21)29(27)19-25(30)28-27/h8-9,11-16,18H,5-7,10,17,19H2,1-4H3,(H,28,30)/b16-15+
• InChIKey: CDPOBZIMHLARGH-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258358
• PubChem CID: 6081637

CALCULATED PROPERTIES

• Acid pKa: 10.768819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2918487
• LogD (pH = 7.4): 6.291686
• Log P: 6.2918506
• Molar Refractivity: 129.4264 cm^3
• Polarizability: 49.62379 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds