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

• ChemBase ID: 181407
• Molecular Formular: C25H24N2O
• Molecular Mass: 368.47086
• Monoisotopic Mass: 368.1888634
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1cccc3c1cccc3)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C25H24N2O/c1-24(2)21-12-5-6-13-22(21)27-17-15-23(28)26-25(24,27)16-14-19-10-7-9-18-8-3-4-11-20(18)19/h3-14,16H,15,17H2,1-2H3,(H,26,28)/b16-14+
• InChIKey: ZLEUHGLRUVUXFF-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237317
• PubChem CID: 5907891

CALCULATED PROPERTIES

• Acid pKa: 11.414511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7084064
• LogD (pH = 7.4): 5.7083697
• Log P: 5.708407
• Molar Refractivity: 114.4264 cm^3
• Polarizability: 44.822624 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds