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

• ChemBase ID: 209409
• Molecular Formular: C27H34N2O2
• Molecular Mass: 418.57106
• Monoisotopic Mass: 418.26202834
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(OCCCCC)ccc1
• Canonical SMILES: CCCCCOc1cccc(c1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C27H34N2O2/c1-5-6-7-17-31-22-10-8-9-21(19-22)13-15-27-26(3,4)23-18-20(2)11-12-24(23)29(27)16-14-25(30)28-27/h8-13,15,18-19H,5-7,14,16-17H2,1-4H3,(H,28,30)/b15-13+
• InChIKey: FVYTTZZSSMMPNF-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265319
• PubChem CID: 6216737

CALCULATED PROPERTIES

• Acid pKa: 11.126244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8431473
• LogD (pH = 7.4): 6.8430758
• Log P: 6.843148
• Molar Refractivity: 127.9552 cm^3
• Polarizability: 48.885998 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