General Information of the Compound
Compound ID
CP0248137
Compound Name
4-chloro-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
1H-Indole-2,3-dione, 4-chloro-
4-Chloro-2,3-indolinedione
4-Chloroindole-2,3-dione
4-Chloroisatin
4-chloro isatin
4-chloro-1H-indole-2,3-dione
4-chloro-2,3-dihydro-1H-indole-2,3-dione
4-chloroindoline-2,3-dione
6344-05-4
AC1L3VNL
AC1Q3HWJ
AC1Q3KG8
AC1Q3P5R
ACMC-2097je
BDBM22809
CHEMBL376228
CTK3J2445
DTXSID90212852
HSYFISNDMZKGRS-UHFFFAOYSA-
HSYFISNDMZKGRS-UHFFFAOYSA-N
Indole-2,3-dione, 4-chloro-
Isatin-based compound, 29
KS-00000DIY
KSC492I4L
MolPort-001-797-339
NSC49794
PubChem13911
SCHEMBL282066
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Structure
Formula
C8H4ClNO2
Molecular Weight
181.578
Canonical SMILES
Clc1cccc2NC(=O)C(=O)c12
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InChI
InChI=1S/C8H4ClNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
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InChIKey
HSYFISNDMZKGRS-UHFFFAOYSA-N
CAS
6344-05-4
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: 96047
SID: 93370114
ChEMBL ID
CHEMBL376228
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 = 8250 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-chloro-1H-indole-2,3-dione )
Drug Name 4-chloro-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor