General Information of the Compound
Compound ID
CP0141267
Compound Name
6-chloro-2,3-dihydro-1H-indole-2,3-dione
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Structure
Formula
C8H4ClNO2
Molecular Weight
181.578
Canonical SMILES
Clc1ccc2C(=O)C(=O)Nc2c1
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InChI
InChI=1S/C8H4ClNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
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InChIKey
RVXLBLSGEPQBIO-UHFFFAOYSA-N
CAS
6341-92-0
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: 241331
SID: 85283181
ChEMBL ID
CHEMBL224822
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 53900 nM
   TI
   LI
   LO
   TS