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8,10,10-trimethyl-10a-[(E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
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ChemBase ID:
210312
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Molecular Formular:
C23H26N2OS
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Molecular Mass:
378.53034
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Monoisotopic Mass:
378.17658446
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SMILES and InChIs
SMILES:
C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1ccc(SC)cc1
Canonical SMILES:
CSc1ccc(cc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
InChI:
InChI=1S/C23H26N2OS/c1-16-5-10-20-19(15-16)22(2,3)23(24-21(26)12-14-25(20)23)13-11-17-6-8-18(27-4)9-7-17/h5-11,13,15H,12,14H2,1-4H3,(H,24,26)/b13-11+
InChIKey:
OKZHMPGIUSTCFE-ACCUITESSA-N
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Cite this record
CBID:210312 http://www.chembase.cn/molecule-210312.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8,10,10-trimethyl-10a-[(E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
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IUPAC Traditional name
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8,10,10-trimethyl-10a-[(E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.235129
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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5.860568
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LogD (pH = 7.4)
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5.8605127
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Log P
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5.860569
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Molar Refractivity
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115.7763 cm3
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Polarizability
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43.887047 Å3
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Polar Surface Area
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32.34 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent