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

• ChemBase ID: 202334
• Molecular Formular: C27H26N2O2
• Molecular Mass: 410.50754
• Monoisotopic Mass: 410.19942808
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(OCc2ccccc2)ccc1
• Canonical SMILES: O=C1CN2C(N1)(/C=C/c1cccc(c1)OCc1ccccc1)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C27H26N2O2/c1-26(2)23-13-6-7-14-24(23)29-18-25(30)28-27(26,29)16-15-20-11-8-12-22(17-20)31-19-21-9-4-3-5-10-21/h3-17H,18-19H2,1-2H3,(H,28,30)/b16-15+
• InChIKey: LFEHVWYJDOESKN-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258244
• PubChem CID: 5908075

CALCULATED PROPERTIES

• Acid pKa: 10.835912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0487175
• LogD (pH = 7.4): 6.0485783
• Log P: 6.0487194
• Molar Refractivity: 124.3526 cm^3
• Polarizability: 47.511993 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds