10,10-dimethyl-10a-[(E)-2-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 202898
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc2OC(Cc2cc1)C
• Canonical SMILES: CC1Cc2c(O1)cc(cc2)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H26N2O2/c1-16-14-18-9-8-17(15-21(18)28-16)10-12-24-23(2,3)19-6-4-5-7-20(19)26(24)13-11-22(27)25-24/h4-10,12,15-16H,11,13-14H2,1-3H3,(H,25,27)/b12-10+
• InChIKey: CGHSSTWUDYQZCM-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10-dimethyl-10a-[(E)-2-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 10,10-dimethyl-10a-[(E)-2-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164258808
• PubChem CID: 6067875

CALCULATED PROPERTIES

• Acid pKa: 11.12139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0177217
• LogD (pH = 7.4): 5.0176497
• Log P: 5.0177226
• Molar Refractivity: 112.1678 cm^3
• Polarizability: 42.615997 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds