9a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 210930
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCCC)OCC
• Canonical SMILES: CCCCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C28H36N2O3/c1-6-8-9-16-33-24-13-11-21(18-25(24)32-7-2)14-15-28-27(4,5)22-17-20(3)10-12-23(22)30(28)19-26(31)29-28/h10-15,17-18H,6-9,16,19H2,1-5H3,(H,29,31)/b15-14+
• InChIKey: DDGXZSMULMYAAK-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164266840
• PubChem CID: 6216951

CALCULATED PROPERTIES

• Acid pKa: 10.823409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.80527
• LogD (pH = 7.4): 6.8051267
• Log P: 6.805272
• Molar Refractivity: 134.4676 cm^3
• Polarizability: 51.38851 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