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91844-20-1 molecular structure
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ethyl 5-bromo-1-methyl-1H-indole-2-carboxylate

ChemBase ID: 44351
Molecular Formular: C12H12BrNO2
Molecular Mass: 282.13318
Monoisotopic Mass: 281.00514063
SMILES and InChIs

SMILES:
c1(n(c2c(c1)cc(cc2)Br)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc2c(n1C)ccc(c2)Br
InChI:
InChI=1S/C12H12BrNO2/c1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h4-7H,3H2,1-2H3
InChIKey:
RLEUBLNVHZTFOH-UHFFFAOYSA-N

Cite this record

CBID:44351 http://www.chembase.cn/molecule-44351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-bromo-1-methyl-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 5-bromo-1-methylindole-2-carboxylate
Synonyms
Ethyl 5-bromo-1-methyl-1H-indole-2-carboxylate
CAS Number
91844-20-1
91844-20-1
MDL Number
MFCD09027165
PubChem SID
162049114
PubChem CID
11637730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11637730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3447225  LogD (pH = 7.4) 3.3447225 
Log P 3.3447225  Molar Refractivity 66.3154 cm3
Polarizability 26.29015 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83 - 85 °C expand Show data source
83-85°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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