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> Main
CHEBI:71026 - 2-demethylindomethacin
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ChEBI Ontology
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ChEBI Name
2-demethylindomethacin
ChEBI ID
CHEBI:71026
Definition
Indole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Molfile
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Molfile
Formula
C18H14ClNO4
Net Charge
0
Average Mass
343.76100
Monoisotopic Mass
343.06114
InChI
InChI=1S/C18H14ClNO4/c1-
24-
14-
6-
7-
16-
15(9-
14)
12(8-
17(21)
22)
10-
20(16)
18(23)
11-
2-
4-
13(19)
5-
3-
11/h2-
7,9-
10H,8H2,1H3,(H,21,22)
InChIKey
DHEMTWWLRLOBKI-UHFFFAOYSA-N
SMILES
COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
2-demethylindomethacin (
CHEBI:71026
)
is a
N
-acylindole (
CHEBI:75884
)
2-demethylindomethacin (
CHEBI:71026
)
is a
indole-3-acetic acids (
CHEBI:24803
)
2-demethylindomethacin (
CHEBI:71026
)
is a
monochlorobenzenes (
CHEBI:83403
)
IUPAC Name
[1-(4-chlorobenzoyl)-5-methoxy-1
H
-indol-3-yl]acetic acid
Synonyms
Sources
1-(4-chlorobenzoyl)-5-methoxy-1
H
-indole-3-acetic acid
ChEBI
2'-des-methyl indomethacin
ChEBI
2-des-methylindomethacin
ChEBI
Registry Number
Type
Source
440457
Reaxys Registry Number
Reaxys
Citations
Types
Sources
21405086
PubMed citation
Europe PMC
509935
PubMed citation
Europe PMC
Last Modified
23 October 2014