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

• ChemBase ID: 203491
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H28N2O2/c1-4-16-28-19-9-7-8-18(17-19)12-14-24-23(2,3)20-10-5-6-11-21(20)26(24)15-13-22(27)25-24/h5-12,14,17H,4,13,15-16H2,1-3H3,(H,25,27)/b14-12+
• InChIKey: WBUNCJMJVUKJJP-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259401
• PubChem CID: 5904128

CALCULATED PROPERTIES

• Acid pKa: 11.075887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.440588
• LogD (pH = 7.4): 5.4405084
• Log P: 5.4405894
• Molar Refractivity: 113.712 cm^3
• Polarizability: 43.430912 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