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113438-59-8,MFCD09954797
Catalog No.:AA0008IS
113438-59-8 | Methyl 3-(cyanomethyl)-1H-indole-5-carboxylate
Pack Size
Purity
Availability
Price(USD)
Quantity
  
100mg
97+%
in stock  
$37.00   $26.00
- +
250mg
97+%
in stock  
$63.00   $44.00
- +
1g
97+%
in stock  
$168.00   $118.00
- +
  • Technical Information
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Technical Information
Catalog Number:
AA0008IS
Chemical Name:
Methyl 3-(cyanomethyl)-1H-indole-5-carboxylate
CAS Number:
113438-59-8
Molecular Formula:
C12H10N2O2
Molecular Weight:
214.2200
MDL Number:
MFCD09954797
IUPAC Name:
methyl 3-(cyanomethyl)-1H-indole-5-carboxylate
InChI:
InChI=1S/C12H10N2O2/c1-16-12(15)8-2-3-11-10(6-8)9(4-5-13)7-14-11/h2-3,6-7,14H,4H2,1H3
InChI Key:
VLFBRVZBFMLNAS-UHFFFAOYSA-N
SMILES:
N#CCc1c[nH]c2c1cc(cc2)C(=O)OC
Properties
Computed Properties
 
Complexity:
320  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.074g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
214.224g/mol
Monoisotopic Mass:
214.074g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
65.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  

Synonyms
 
Methyl 3-(cyanomethyl)-1H-indole-5-carboxylate 
113438-59-8 
1H-Indole-5-carboxylic acid, 3-(cyanomethyl)-, methyl ester 
SCHEMBL2999443 
3-(cyanomethyl)-1H-Indole-5-carboxylic acid methyl ester 
VLFBRVZBFMLNAS-UHFFFAOYSA-N 
ZINC26894218 
3-Cyanomethyl-1H-indole-5-carboxylic acid methyl ester 
Literature
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