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1364933-54-9 molecular structure
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1-(5-fluoropentyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole

ChemBase ID: 130213
Molecular Formular: C21H28FNO
Molecular Mass: 329.4515232
Monoisotopic Mass: 329.21549274
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

Cite this record

CBID:130213 http://www.chembase.cn/molecule-130213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-fluoropentyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
IUPAC Traditional name
1-(5-fluoropentyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole
Synonyms
XLR-11 (drug)
CAS Number
1364933-54-9
PubChem SID
162224493
PubChem CID
57501498
Wikipedia Title
XLR-11_(drug)

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.064417  H Acceptors
H Donor LogD (pH = 5.5) 5.030141 
LogD (pH = 7.4) 5.030141  Log P 5.030141 
Molar Refractivity 96.6018 cm3 Polarizability 38.413033 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Schedule I in Florida (US) expand Show data source
Temporary Class Drug (NZ) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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