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89434-01-5 | 1H-Indole-1-carboxylic acid, 4-bromo-3-(cyanomethyl)-, methyl ester
CAS No: 89434-01-5 Catalog No: AG00441V MDL No:
Product Description
Catalog Number:
AG00441V
Chemical Name:
1H-Indole-1-carboxylic acid, 4-bromo-3-(cyanomethyl)-, methyl ester
CAS Number:
89434-01-5
Molecular Formula:
C12H9BrN2O2
Molecular Weight:
293.1161
IUPAC Name:
methyl 4-bromo-3-(cyanomethyl)indole-1-carboxylate
InChI:
InChI=1S/C12H9BrN2O2/c1-17-12(16)15-7-8(5-6-14)11-9(13)3-2-4-10(11)15/h2-4,7H,5H2,1H3
InChI Key:
QLNAOKSQDONCTG-UHFFFAOYSA-N
SMILES:
N#CCc1cn(c2c1c(Br)ccc2)C(=O)OC
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.985g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.12g/mol
Monoisotopic Mass:
291.985g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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