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

• ChemBase ID: 209274
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C23H26N2O2/c1-16-5-10-20-19(15-16)22(2,3)23(24-21(26)12-14-25(20)23)13-11-17-6-8-18(27-4)9-7-17/h5-11,13,15H,12,14H2,1-4H3,(H,24,26)/b13-11+
• InChIKey: NHWXQGNCQKMEBQ-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265184
• PubChem CID: 6216719

CALCULATED PROPERTIES

• Acid pKa: 11.1731205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0746794
• LogD (pH = 7.4): 5.0746155
• Log P: 5.0746803
• Molar Refractivity: 109.4806 cm^3
• Polarizability: 41.506042 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds