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

• ChemBase ID: 203132
• Molecular Formular: C26H32N2O2
• Molecular Mass: 404.54448
• Monoisotopic Mass: 404.24637827
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(OCCCCC)ccc1
• Canonical SMILES: CCCCCOc1cccc(c1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C26H32N2O2/c1-4-5-8-18-30-21-11-9-10-20(19-21)14-16-26-25(2,3)22-12-6-7-13-23(22)28(26)17-15-24(29)27-26/h6-7,9-14,16,19H,4-5,8,15,17-18H2,1-3H3,(H,27,29)/b16-14+
• InChIKey: IEFRVMKLIFGNMU-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259042
• PubChem CID: 5935756

CALCULATED PROPERTIES

• Acid pKa: 11.075884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3297257
• LogD (pH = 7.4): 6.3296456
• Log P: 6.3297267
• Molar Refractivity: 122.914 cm^3
• Polarizability: 47.120804 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds