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

• ChemBase ID: 202816
• 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)OCCCCC)OC
• Canonical SMILES: CCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C26H32N2O3/c1-5-6-9-16-31-22-13-12-19(17-23(22)30-4)14-15-26-25(2,3)20-10-7-8-11-21(20)28(26)18-24(29)27-26/h7-8,10-15,17H,5-6,9,16,18H2,1-4H3,(H,27,29)/b15-14+
• InChIKey: OGLZRSRKWCTZHY-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258726
• PubChem CID: 6179252

CALCULATED PROPERTIES

• Acid pKa: 10.723943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9350405
• LogD (pH = 7.4): 5.93486
• Log P: 5.935043
• Molar Refractivity: 124.6778 cm^3
• Polarizability: 47.780216 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