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

• ChemBase ID: 208333
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CN2C(N1)(/C=C/c1ccc(cc1)N(C)C)C(c1c2ccc(c1)C)(C)C
• InChI: InChI=1S/C23H27N3O/c1-16-6-11-20-19(14-16)22(2,3)23(24-21(27)15-26(20)23)13-12-17-7-9-18(10-8-17)25(4)5/h6-14H,15H2,1-5H3,(H,24,27)/b13-12+
• InChIKey: LFCVYHMJIONMBW-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264243
• PubChem CID: 5902925

CALCULATED PROPERTIES

• Acid pKa: 11.2980795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0229797
• LogD (pH = 7.4): 5.102223
• Log P: 5.1033826
• Molar Refractivity: 112.7466 cm^3
• Polarizability: 41.97826 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds