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164265980 molecular structure
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9a-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

ChemBase ID: 210070
Molecular Formular: C24H28N2O3
Molecular Mass: 392.49072
Monoisotopic Mass: 392.20999277
SMILES and InChIs

SMILES:
C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(cc1)OCC)OC
Canonical SMILES:
CCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
InChI:
InChI=1S/C24H28N2O3/c1-6-29-20-10-8-17(14-21(20)28-5)11-12-24-23(3,4)18-13-16(2)7-9-19(18)26(24)15-22(27)25-24/h7-14H,6,15H2,1-5H3,(H,25,27)/b12-11+
InChIKey:
QGZZQLSJPSKXQZ-VAWYXSNFSA-N

Cite this record

CBID:210070 http://www.chembase.cn/molecule-210070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9a-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
IUPAC Traditional name
9a-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one
PubChem SID
164265980
PubChem CID
6216798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6216798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.78206  H Acceptors
H Donor LogD (pH = 5.5) 5.0368023 
LogD (pH = 7.4) 5.036645  Log P 5.036804 
Molar Refractivity 115.993 cm3 Polarizability 44.014805 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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