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164266015 molecular structure
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3-(1-butyl-1H-indol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione

ChemBase ID: 210105
Molecular Formular: C22H22N2O3
Molecular Mass: 362.42168
Monoisotopic Mass: 362.16304257
SMILES and InChIs

SMILES:
N1(C(=O)C(c2cn(c3c2cccc3)CCCC)CC1=O)c1ccc(cc1)O
Canonical SMILES:
CCCCn1cc(c2c1cccc2)C1CC(=O)N(C1=O)c1ccc(cc1)O
InChI:
InChI=1S/C22H22N2O3/c1-2-3-12-23-14-19(17-6-4-5-7-20(17)23)18-13-21(26)24(22(18)27)15-8-10-16(25)11-9-15/h4-11,14,18,25H,2-3,12-13H2,1H3
InChIKey:
XRRHRAJVEMBJEL-UHFFFAOYSA-N

Cite this record

CBID:210105 http://www.chembase.cn/molecule-210105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-butyl-1H-indol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
IUPAC Traditional name
3-(1-butylindol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
PubChem SID
164266015
PubChem CID
4836249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.01919  H Acceptors
H Donor LogD (pH = 5.5) 3.9075944 
LogD (pH = 7.4) 3.8974764  Log P 3.9077249 
Molar Refractivity 103.4629 cm3 Polarizability 40.917377 Å3
Polar Surface Area 62.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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