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

• ChemBase ID: 209063
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C25H30N2O2/c1-5-16-29-22-9-7-6-8-19(22)12-14-25-24(3,4)20-17-18(2)10-11-21(20)27(25)15-13-23(28)26-25/h6-12,14,17H,5,13,15-16H2,1-4H3,(H,26,28)/b14-12+
• InChIKey: LDOBIWVBSLCENL-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264973
• PubChem CID: 6216701

CALCULATED PROPERTIES

• Acid pKa: 11.2563925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.95401
• LogD (pH = 7.4): 5.953957
• Log P: 5.9540105
• Molar Refractivity: 118.7532 cm^3
• Polarizability: 45.197525 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