10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 202884
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc(cc1)N(C)C)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C23H27N3O/c1-22(2)19-7-5-6-8-20(19)26-16-14-21(27)24-23(22,26)15-13-17-9-11-18(12-10-17)25(3)4/h5-13,15H,14,16H2,1-4H3,(H,24,27)/b15-13+
• InChIKey: GRDAWTQQWOGWLJ-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164258794
• PubChem CID: 5939872

CALCULATED PROPERTIES

• Acid pKa: 11.401665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7465687
• LogD (pH = 7.4): 4.8258247
• Log P: 4.826974
• Molar Refractivity: 112.4048 cm^3
• Polarizability: 42.058662 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