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

• ChemBase ID: 203176
• Molecular Formular: C23H26N2O
• Molecular Mass: 346.46534
• Monoisotopic Mass: 346.20451346
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C23H26N2O/c1-4-17-9-11-18(12-10-17)13-15-23-22(2,3)19-7-5-6-8-20(19)25(23)16-14-21(26)24-23/h5-13,15H,4,14,16H2,1-3H3,(H,24,26)/b15-13+
• InChIKey: FRSPWUWETFUPEE-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259086
• PubChem CID: 5920793

CALCULATED PROPERTIES

• Acid pKa: 11.407535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.67692
• LogD (pH = 7.4): 5.6768823
• Log P: 5.6769204
• Molar Refractivity: 107.6184 cm^3
• Polarizability: 40.85524 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds