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162103603 molecular structure
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9-chloro-5-(2-methylpropyl)-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indole

ChemBase ID: 71171
Molecular Formular: C16H21ClN2
Molecular Mass: 276.80434
Monoisotopic Mass: 276.13932636
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

Cite this record

CBID:71171 http://www.chembase.cn/molecule-71171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-chloro-5-(2-methylpropyl)-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indole
IUPAC Traditional name
9-chloro-5-(2-methylpropyl)-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indole
Synonyms
9-Chloro-5-isobutyl-1,2,3,4,5,6-hexahydro-azepino[4,5-b]indole
PubChem SID
162103603
PubChem CID
71299887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076763 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.73201  H Acceptors
H Donor LogD (pH = 5.5) 0.6816131 
LogD (pH = 7.4) 1.2216425  Log P 3.9097307 
Molar Refractivity 81.4168 cm3 Polarizability 32.799145 Å3
Polar Surface Area 27.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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