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

• ChemBase ID: 182022
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)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)c1c2ccc(c1)C
• InChI: InChI=1S/C24H29N3O/c1-17-6-11-21-20(16-17)23(2,3)24(25-22(28)13-15-27(21)24)14-12-18-7-9-19(10-8-18)26(4)5/h6-12,14,16H,13,15H2,1-5H3,(H,25,28)/b14-12+
• InChIKey: UXNSSCNZYKLMHJ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237932
• PubChem CID: 5289849

CALCULATED PROPERTIES

• Acid pKa: 11.442535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.25999
• LogD (pH = 7.4): 5.3392496
• Log P: 5.3403955
• Molar Refractivity: 117.446 cm^3
• Polarizability: 43.823906 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds