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

• ChemBase ID: 210028
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1occc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccco1)C(C)(C)c1c2ccc(c1)C
• InChI: InChI=1S/C20H22N2O2/c1-14-6-7-17-16(13-14)19(2,3)20(10-8-15-5-4-12-24-15)21-18(23)9-11-22(17)20/h4-8,10,12-13H,9,11H2,1-3H3,(H,21,23)/b10-8+
• InChIKey: TTXWBUDCDPULPR-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265938
• PubChem CID: 6216792

CALCULATED PROPERTIES

• Acid pKa: 10.884632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.292597
• LogD (pH = 7.4): 4.2924724
• Log P: 4.2925982
• Molar Refractivity: 95.4083 cm^3
• Polarizability: 35.844765 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