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1065181-58-9 molecular structure
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ethyl 5-bromo-1H-indole-7-carboxylate

ChemBase ID: 289370
Molecular Formular: C11H10BrNO2
Molecular Mass: 268.1066
Monoisotopic Mass: 266.98949057
SMILES and InChIs

SMILES:
O=C(c1cc(Br)cc2c1[nH]cc2)OCC
Canonical SMILES:
CCOC(=O)c1cc(Br)cc2c1[nH]cc2
InChI:
InChI=1S/C11H10BrNO2/c1-2-15-11(14)9-6-8(12)5-7-3-4-13-10(7)9/h3-6,13H,2H2,1H3
InChIKey:
YVPFHVKOHMYAHB-UHFFFAOYSA-N

Cite this record

CBID:289370 http://www.chembase.cn/molecule-289370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-bromo-1H-indole-7-carboxylate
IUPAC Traditional name
ethyl 5-bromo-1H-indole-7-carboxylate
Synonyms
Ethyl 5-bromo-1H-indole-7-carboxylate
CAS Number
1065181-58-9
MDL Number
MFCD21608002
PubChem SID
180674901
PubChem CID
59332585

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD219815 Please log in.
Data Source Data ID
PubChem 59332585 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.270154  H Acceptors
H Donor LogD (pH = 5.5) 3.2010453 
LogD (pH = 7.4) 3.2010453  Log P 3.2010453 
Molar Refractivity 61.5412 cm3 Polarizability 24.53599 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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