General Information of the Compound
Compound ID
CP0176564
Compound Name
6-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione
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Structure
Formula
C9H6ClNO2
Molecular Weight
195.605
Canonical SMILES
Cc1c2NC(=O)C(=O)c2ccc1Cl
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InChI
InChI=1S/C9H6ClNO2/c1-4-6(10)3-2-5-7(4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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InChIKey
SFWRUGVSPIELCW-UHFFFAOYSA-N
CAS
6374-90-9
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: 4513067
ChEMBL ID
CHEMBL221669
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 = 55300 nM
   TI
   LI
   LO
   TS