10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-ethyl-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 203832
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)CC)CCC(=O)N2)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)C1(N2CCC(=O)N1)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H31N3O/c1-6-18-9-12-22-21(17-18)24(2,3)25(26-23(29)14-16-28(22)25)15-13-19-7-10-20(11-8-19)27(4)5/h7-13,15,17H,6,14,16H2,1-5H3,(H,26,29)/b15-13+
• InChIKey: KUKMKNWWKPVPMV-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-ethyl-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]-8-ethyl-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164259742
• PubChem CID: 5900289

CALCULATED PROPERTIES

• Acid pKa: 11.462113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.704559
• LogD (pH = 7.4): 5.7838197
• Log P: 5.784964
• Molar Refractivity: 122.047 cm^3
• Polarizability: 45.66843 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds