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

• ChemBase ID: 181471
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C1CN2[C@@](N1)(/C=C/c1ccc(cc1)N1CCOCC1)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C24H27N3O2/c1-23(2)20-5-3-4-6-21(20)27-17-22(28)25-24(23,27)12-11-18-7-9-19(10-8-18)26-13-15-29-16-14-26/h3-12H,13-17H2,1-2H3,(H,25,28)/b12-11+/t24-/m0/s1
• InChIKey: JGLZAXBQNBTZOF-LCJITAHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237381
• PubChem CID: 7069088

CALCULATED PROPERTIES

• Acid pKa: 11.057418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3714366
• LogD (pH = 7.4): 4.371376
• Log P: 4.371461
• Molar Refractivity: 116.7799 cm^3
• Polarizability: 43.843952 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds