General Information of the Compound
Compound ID
CP0141264
Compound Name
1-(2-chloroacetyl)-2,3-dihydro-1H-indole-2,3-dione
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Structure
Formula
C10H6ClNO3
Molecular Weight
223.615
Canonical SMILES
ClCC(=O)N1C(=O)C(=O)c2ccccc12
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InChI
InChI=1S/C10H6ClNO3/c11-5-8(13)12-7-4-2-1-3-6(7)9(14)10(12)15/h1-4H,5H2
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InChIKey
QIIJWWPCEHPDIJ-UHFFFAOYSA-N
Physicochemical Property
logP
0.9813
Rotatable Bonds
1
Heavy Atom Count
15
Polar Areas
54.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
15

"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: 4350924
SID: 16107484
ChEMBL ID
CHEMBL222891
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 > 100000 nM
   TI
   LI
   LO
   TS