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

• ChemBase ID: 209076
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCC)OC
• Canonical SMILES: CCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C26H32N2O3/c1-6-7-14-31-22-11-9-19(16-23(22)30-5)12-13-26-25(3,4)20-15-18(2)8-10-21(20)28(26)17-24(29)27-26/h8-13,15-16H,6-7,14,17H2,1-5H3,(H,27,29)/b13-12+
• InChIKey: CEHLFDNBLPBLRP-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264986
• PubChem CID: 6216703

CALCULATED PROPERTIES

• Acid pKa: 10.781981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.0038934
• LogD (pH = 7.4): 6.0037355
• Log P: 6.0038953
• Molar Refractivity: 125.118 cm^3
• Polarizability: 47.701225 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds