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

• ChemBase ID: 208944
• Molecular Formular: C22H24N2OS
• Molecular Mass: 364.50376
• Monoisotopic Mass: 364.1609344
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C22H24N2OS/c1-15-5-10-19-18(13-15)21(2,3)22(23-20(25)14-24(19)22)12-11-16-6-8-17(26-4)9-7-16/h5-13H,14H2,1-4H3,(H,23,25)/b12-11+
• InChIKey: RLRILLMTQDEUPP-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264854
• PubChem CID: 6216676

CALCULATED PROPERTIES

• Acid pKa: 11.081943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.623555
• LogD (pH = 7.4): 5.623476
• Log P: 5.623556
• Molar Refractivity: 111.0769 cm^3
• Polarizability: 42.04132 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds