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9-chloro-5-(2-methylpropyl)-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indole
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ChemBase ID:
71171
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Molecular Formular:
C16H21ClN2
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Molecular Mass:
276.80434
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Monoisotopic Mass:
276.13932636
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SMILES and InChIs
SMILES:
[nH]1c2c(c3cc(ccc13)Cl)CCNCC2CC(C)C
Canonical SMILES:
CC(CC1CNCCc2c1[nH]c1c2cc(cc1)Cl)C
InChI:
InChI=1S/C16H21ClN2/c1-10(2)7-11-9-18-6-5-13-14-8-12(17)3-4-15(14)19-16(11)13/h3-4,8,10-11,18-19H,5-7,9H2,1-2H3
InChIKey:
JGMUVIOQXBQIPQ-UHFFFAOYSA-N
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Cite this record
CBID:71171 http://www.chembase.cn/molecule-71171.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-chloro-5-(2-methylpropyl)-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indole
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IUPAC Traditional name
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9-chloro-5-(2-methylpropyl)-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indole
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Synonyms
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9-Chloro-5-isobutyl-1,2,3,4,5,6-hexahydro-azepino[4,5-b]indole
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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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16.73201
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H Acceptors
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1
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H Donor
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2
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LogD (pH = 5.5)
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0.6816131
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LogD (pH = 7.4)
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1.2216425
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Log P
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3.9097307
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Molar Refractivity
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81.4168 cm3
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Polarizability
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32.799145 Å3
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Polar Surface Area
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27.82 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent