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129541-43-1 | Butanoic acid, 5-bromo-4-chloro-1H-indol-3-yl ester
CAS No: 129541-43-1 Catalog No: AG000Z84 MDL No:MFCD00083261
Product Description
Catalog Number:
AG000Z84
Chemical Name:
Butanoic acid, 5-bromo-4-chloro-1H-indol-3-yl ester
CAS Number:
129541-43-1
Molecular Formula:
C12H11BrClNO2
Molecular Weight:
316.5782
MDL Number:
MFCD00083261
IUPAC Name:
(5-bromo-4-chloro-1H-indol-3-yl) butanoate
InChI:
InChI=1S/C12H11BrClNO2/c1-2-3-10(16)17-9-6-15-8-5-4-7(13)12(14)11(8)9/h4-6,15H,2-3H2,1H3
InChI Key:
UKTKOBRRRRODGL-UHFFFAOYSA-N
SMILES:
CCCC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
Properties
Complexity:
290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.966g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.579g/mol
Monoisotopic Mass:
314.966g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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