General Information of the Compound
Compound ID
CP0104529
Compound Name
4-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
1H-Indole-2,3-dione, 4-chloro-7-methyl-
1H-Indole-2,3-dione,4-chloro-7-methyl-
4-Chloro-7-methyl isatin
4-Chloro-7-methyl-1H-indole-2,3-dione
4-chloro-7-methyl-1H-indole-2,3-dione
4-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione
4-chloro-7-methylindoline-2,3-dione
4-chloro-7-methylisatin
61258-72-8
AC1LXYLJ
AC1Q2GPB
ALBB-024400
BBL005527
BDBM22835
CHEMBL373715
CTK5B2947
Cambridge id 5226020
DTXSID20365244
HMS2228G20
Isatin-based compound, 55
MLS002473344
MWCJCUFHPFXQLS-UHFFFAOYSA-N
MolPort-002-111-842
SBB066723
SCHEMBL950949
ZINC2169011
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Structure
Formula
C9H6ClNO2
Molecular Weight
195.605
Canonical SMILES
Cc1ccc(Cl)c2C(=O)C(=O)Nc12
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InChI
InChI=1S/C9H6ClNO2/c1-4-2-3-5(10)6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
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InChIKey
MWCJCUFHPFXQLS-UHFFFAOYSA-N
Physicochemical Property
logP
1.78322
Rotatable Bonds
0
Heavy Atom Count
13
Polar Areas
46.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
13

"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: 1810509
ChEMBL ID
CHEMBL373715
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 = 5530 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-chloro-7-methyl-1H-indole-2,3-dione )
Drug Name 4-chloro-7-methyl-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor