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1-pentyl-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
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ChemBase ID:
176277
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Molecular Formular:
C21H29NO
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Molecular Mass:
311.46106
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Monoisotopic Mass:
311.22491455
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SMILES and InChIs
SMILES:
c12c(cccc1)c(cn2CCCCC)C(=O)C1C(C1(C)C)(C)C
Canonical SMILES:
CCCCCn1cc(c2c1cccc2)C(=O)C1C(C1(C)C)(C)C
InChI:
InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3
InChIKey:
NBMMIBNZVQFQEO-UHFFFAOYSA-N
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Cite this record
CBID:176277 http://www.chembase.cn/molecule-176277.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-pentyl-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
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IUPAC Traditional name
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1-pentyl-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole
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Synonyms
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(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone(UR-144)
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(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
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CAS Number
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PubChem SID
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PubChem CID
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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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19.064417
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H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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5.575728
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LogD (pH = 7.4)
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5.575728
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Log P
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5.575728
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Molar Refractivity
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96.3652 cm3
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Polarizability
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38.80875 Å3
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Polar Surface Area
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22.0 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
P227525
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(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone is an Indol-3-ylcycloalkyl Ketone with high affinity for the CB2 cannabinoid receptor. Tetramethylcyclopropyl group was found to lead to high affinity CB2 agonists. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Malan, T., et al.: Curr. Opin. Pharmacol., 3, 62 (2003)
- • Cabral, G., et al.: J. Leukocyte Biol., 78, 1192 (2003)
- • Beltramo, M., et al.: Eur. J. Neurosci., 23, 1530 (2003)
- • Dziadulewicz, E., et al.: J. Med. Chem., 50, 3851 (2003)
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PATENTS
PATENTS
PubChem Patent
Google Patent