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

• ChemBase ID: 210878
• Molecular Formular: C31H42N2O3
• Molecular Mass: 490.67678
• Monoisotopic Mass: 490.31954321
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(cc1)OCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C31H42N2O3/c1-6-7-8-9-10-11-20-36-27-15-13-24(22-28(27)35-5)16-18-31-30(3,4)25-21-23(2)12-14-26(25)33(31)19-17-29(34)32-31/h12-16,18,21-22H,6-11,17,19-20H2,1-5H3,(H,32,34)/b18-16+
• InChIKey: YGYBYOFRCKMZKG-FBMGVBCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10a-[(E)-2-[3-methoxy-4-(octyloxy)phenyl]ethenyl]-8,10,10-trimethyl-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]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164266788
• PubChem CID: 6216945

CALCULATED PROPERTIES

• Acid pKa: 10.9412565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.019181
• LogD (pH = 7.4): 8.019073
• Log P: 8.019183
• Molar Refractivity: 148.2214 cm^3
• Polarizability: 56.921738 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