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

• ChemBase ID: 208344
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C25H28N2O2/c1-5-16-29-20-9-7-19(8-10-20)12-14-25-24(3,4)21-17-18(2)6-11-22(21)27(25)15-13-23(28)26-25/h5-12,14,17H,1,13,15-16H2,2-4H3,(H,26,28)/b14-12+
• InChIKey: OVGCAVFMLJGGTQ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264254
• PubChem CID: 6216597

CALCULATED PROPERTIES

• Acid pKa: 11.109774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.805929
• LogD (pH = 7.4): 5.8058553
• Log P: 5.80593
• Molar Refractivity: 118.6433 cm^3
• Polarizability: 44.957584 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds