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

• ChemBase ID: 206265
• Molecular Formular: C23H26N2OS
• Molecular Mass: 378.53034
• Monoisotopic Mass: 378.17658446
• SMILES: [C@]12(N(c3c(C1(C)C)cc(cc3)CC)CC(=O)N2)/C=C/c1ccc(SC)cc1
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)[C@]1(N2CC(=O)N1)/C=C/c1ccc(cc1)SC
• InChI: InChI=1S/C23H26N2OS/c1-5-16-8-11-20-19(14-16)22(2,3)23(24-21(26)15-25(20)23)13-12-17-6-9-18(27-4)10-7-17/h6-14H,5,15H2,1-4H3,(H,24,26)/b13-12+/t23-/m1/s1
• InChIKey: LZNUWSICCOASJN-MDRMPYQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262175
• PubChem CID: 6576621

CALCULATED PROPERTIES

• Acid pKa: 11.112113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.068124
• LogD (pH = 7.4): 6.06805
• Log P: 6.068125
• Molar Refractivity: 115.6779 cm^3
• Polarizability: 43.88579 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds