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

• ChemBase ID: 202602
• Molecular Formular: C30H40N2O3
• Molecular Mass: 476.6502
• Monoisotopic Mass: 476.30389315
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(c(cc1)OCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C30H40N2O3/c1-5-6-7-8-9-12-21-35-26-16-15-23(22-27(26)34-4)17-19-30-29(2,3)24-13-10-11-14-25(24)32(30)20-18-28(33)31-30/h10-11,13-17,19,22H,5-9,12,18,20-21H2,1-4H3,(H,31,33)/b19-17+
• InChIKey: SIQOQALPULNKGS-HTXNQAPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258512
• PubChem CID: 5925581

CALCULATED PROPERTIES

• Acid pKa: 10.886847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.5057597
• LogD (pH = 7.4): 7.505636
• Log P: 7.5057616
• Molar Refractivity: 143.1802 cm^3
• Polarizability: 55.156788 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds