9a-[(E)-2-(6-methoxyquinolin-3-yl)ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 202402
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc2c(nc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(cn2)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H23N3O2/c1-23(2)19-6-4-5-7-21(19)27-15-22(28)26-24(23,27)11-10-16-12-17-13-18(29-3)8-9-20(17)25-14-16/h4-14H,15H2,1-3H3,(H,26,28)/b11-10+
• InChIKey: AAHHTLIZFZOYIZ-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-(6-methoxyquinolin-3-yl)ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(E)-2-(6-methoxyquinolin-3-yl)ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164258312
• PubChem CID: 6286459

CALCULATED PROPERTIES

• Acid pKa: 10.754939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4538383
• LogD (pH = 7.4): 4.4813647
• Log P: 4.4819007
• Molar Refractivity: 113.6613 cm^3
• Polarizability: 44.532204 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds