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

• ChemBase ID: 203229
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCCCCC)OC
• Canonical SMILES: CCCCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C28H36N2O3/c1-5-6-7-8-11-18-33-24-15-14-21(19-25(24)32-4)16-17-28-27(2,3)22-12-9-10-13-23(22)30(28)20-26(31)29-28/h9-10,12-17,19H,5-8,11,18,20H2,1-4H3,(H,29,31)/b17-16+
• InChIKey: GMLLHNJKYTUSNS-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259139
• PubChem CID: 5912978

CALCULATED PROPERTIES

• Acid pKa: 10.723943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.8241777
• LogD (pH = 7.4): 6.8239975
• Log P: 6.82418
• Molar Refractivity: 133.8798 cm^3
• Polarizability: 51.4679 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds