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142959-59-9 molecular structure
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N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide

ChemBase ID: 60151
Molecular Formular: C13H15BrN2O2
Molecular Mass: 311.1744
Monoisotopic Mass: 310.03168973
SMILES and InChIs

SMILES:
c1(c(c2c([nH]1)ccc(c2)OC)CCNC(=O)C)Br
Canonical SMILES:
COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)Br
InChI:
InChI=1S/C13H15BrN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
InChIKey:
FNHLXIXCQDGUCQ-UHFFFAOYSA-N

Cite this record

CBID:60151 http://www.chembase.cn/molecule-60151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
IUPAC Traditional name
N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Synonyms
N-[2-(2-Bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
N-Acetyl-2-bromo-5-methoxytryptamine
NSC 674637
2-Bromo Melatonin
N-[2-(2-Bromo-5-methoxy-1H-indol-3-yl)ethyl]-acetamide
CAS Number
142959-59-9
MDL Number
MFCD01076464
PubChem SID
162025892
PubChem CID
126731

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 126731 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.138614  H Acceptors
H Donor LogD (pH = 5.5) 1.6167208 
LogD (pH = 7.4) 1.6167208  Log P 1.6167209 
Molar Refractivity 73.6847 cm3 Polarizability 29.395294 Å3
Polar Surface Area 54.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
138-140°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B684500 external link
A melatonin agonist with high affinity for chicken brain membrane melatonin receptors (Ki=0.031nM) in a comptetition radioligand binding assay using 2-[125I]iodomelatonin.

REFERENCES

REFERENCES

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  • • Spandoni, G., et al.: J. Med. Chem., 36, 25, 4069 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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