General Information of the Compound
Compound ID
CP0033566
Compound Name
5-chloro-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
17630-76-1
1H-Indole-2, 5-chloro-
1H-Indole-2,3-dione, 5-chloro-
2HQ
5-CHLORO ISATIN
5-Chloro-1H-indole-2,3-dione
5-Chloroindolin-2,3-dione
5-Chloroisatin
5-Chloroisatin, 97%
5-chlor-1h-indol-2,3-dion
5-chlor-2,3-dioxoindolin
5-chlorisatin
5-chloro-1H-indole-2,3-dione
5-chloro-2,3-dihydro-1H-indole-2,3-dione
5-chloro-2,3-dioxoindolin
5-chloroindoline-2,3-dione
AC1L3D5R
AC1Q3KL5
AC1Q3KL6
AC1Q3MRO
ACMC-209zyf
EINECS 241-614-0
Isatin-based compound, 33
KSC174O1F
MFCD00014567
NSC 135811
NSC135811
PubChem13607
XHDJYQWGFIBCEP-UHFFFAOYSA-N
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Structure
Formula
C8H4ClNO2
Molecular Weight
181.578
Canonical SMILES
Clc1ccc2NC(=O)C(=O)c2c1
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InChI
InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
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InChIKey
XHDJYQWGFIBCEP-UHFFFAOYSA-N
CAS
17630-76-1
Physicochemical Property
logP
1.4748
Rotatable Bonds
0
Heavy Atom Count
12
Polar Areas
46.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
12

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 87203
SID: 14867606
ChEMBL ID
CHEMBL327012
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02186, Liver carboxylesterase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 1220 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 5-chloro-1H-indole-2,3-dione )
Drug Name 5-chloro-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor