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174504-72-4 | 1H-Indole-2-carboxylic acid, 3-bromo-4,5,6,7-tetrahydro-7-oxo-, ethyl ester
CAS No: 174504-72-4 Catalog No: AG001ZPT MDL No:MFCD22741908
Product Description
Catalog Number:
AG001ZPT
Chemical Name:
1H-Indole-2-carboxylic acid, 3-bromo-4,5,6,7-tetrahydro-7-oxo-, ethyl ester
CAS Number:
174504-72-4
Molecular Formula:
C11H12BrNO3
Molecular Weight:
286.1219
MDL Number:
MFCD22741908
IUPAC Name:
ethyl 3-bromo-7-oxo-1,4,5,6-tetrahydroindole-2-carboxylate
InChI:
InChI=1S/C11H12BrNO3/c1-2-16-11(15)10-8(12)6-4-3-5-7(14)9(6)13-10/h13H,2-5H2,1H3
InChI Key:
WDVQSFIVYXRDAC-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c2c(c1Br)CCCC2=O
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
286.125g/mol
Monoisotopic Mass:
285g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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