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

• ChemBase ID: 180578
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CN2[C@@](N1)(/C=C/c1ccc(cc1)N(C)C)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C22H25N3O/c1-21(2)18-7-5-6-8-19(18)25-15-20(26)23-22(21,25)14-13-16-9-11-17(12-10-16)24(3)4/h5-14H,15H2,1-4H3,(H,23,26)/b14-13+/t22-/m0/s1
• InChIKey: GUSYCRWSCFVBNL-TWLJRWAQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236488
• PubChem CID: 927428

CALCULATED PROPERTIES

• Acid pKa: 11.254311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.509558
• LogD (pH = 7.4): 4.5887966
• Log P: 4.5899615
• Molar Refractivity: 107.7054 cm^3
• Polarizability: 40.21305 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds