10,10-dimethyl-10a-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 202750
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C20H22N2O2/c1-14-8-9-15(24-14)10-12-20-19(2,3)16-6-4-5-7-17(16)22(20)13-11-18(23)21-20/h4-10,12H,11,13H2,1-3H3,(H,21,23)/b12-10+
• InChIKey: KSIOCLDAHJHVIW-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10-dimethyl-10a-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 10,10-dimethyl-10a-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164258660
• PubChem CID: 6054718

CALCULATED PROPERTIES

• Acid pKa: 10.897204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9787366
• LogD (pH = 7.4): 3.9786158
• Log P: 3.9787383
• Molar Refractivity: 95.5168 cm^3
• Polarizability: 35.84637 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds