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

• ChemBase ID: 183707
• Molecular Formular: C21H22N2O
• Molecular Mass: 318.41218
• Monoisotopic Mass: 318.17321333
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1ccccc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccccc1)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C21H22N2O/c1-20(2)17-10-6-7-11-18(17)23-15-13-19(24)22-21(20,23)14-12-16-8-4-3-5-9-16/h3-12,14H,13,15H2,1-2H3,(H,22,24)/b14-12+
• InChIKey: XZGQPXNWENIERN-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239617
• PubChem CID: 5942881

CALCULATED PROPERTIES

• Acid pKa: 11.330804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.71893
• LogD (pH = 7.4): 4.718885
• Log P: 4.7189302
• Molar Refractivity: 97.9762 cm^3
• Polarizability: 37.244415 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds