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1-(5-fluoropentyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
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ChemBase ID:
130213
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Molecular Formular:
C21H28FNO
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Molecular Mass:
329.4515232
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Monoisotopic Mass:
329.21549274
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SMILES and InChIs
SMILES:
FCCCCCn1c2ccccc2c(c1)C(=O)C1C(C)(C)C1(C)C
Canonical SMILES:
FCCCCCn1cc(c2c1cccc2)C(=O)C1C(C1(C)C)(C)C
InChI:
InChI=1S/C21H28FNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3
InChIKey:
PXLDPUUMIHVLEC-UHFFFAOYSA-N
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Cite this record
CBID:130213 http://www.chembase.cn/molecule-130213.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(5-fluoropentyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
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IUPAC Traditional name
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1-(5-fluoropentyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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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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5.030141
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LogD (pH = 7.4)
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5.030141
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Log P
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5.030141
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Molar Refractivity
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96.6018 cm3
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Polarizability
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38.413033 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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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Pharmacology Properties
Bioassay(PubChem)
Legal Status
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Schedule I in Florida (US)
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Show
data source
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Temporary Class Drug (NZ)
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent