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

• ChemBase ID: 208841
• Molecular Formular: C26H32N2O2
• Molecular Mass: 404.54448
• Monoisotopic Mass: 404.24637827
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccccc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C26H32N2O2/c1-5-6-17-30-23-10-8-7-9-20(23)13-15-26-25(3,4)21-18-19(2)11-12-22(21)28(26)16-14-24(29)27-26/h7-13,15,18H,5-6,14,16-17H2,1-4H3,(H,27,29)/b15-13+
• InChIKey: GDONGIREUSQSKL-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264751
• PubChem CID: 6216661

CALCULATED PROPERTIES

• Acid pKa: 11.170771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3985786
• LogD (pH = 7.4): 6.3985143
• Log P: 6.3985796
• Molar Refractivity: 123.3542 cm^3
• Polarizability: 47.04245 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds