General Information of the Compound
Compound ID
CP0156261
Compound Name
1-acetyl-2,3-dihydro-1H-indole-2,3-dione
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Structure
Formula
C10H7NO3
Molecular Weight
189.17
Canonical SMILES
CC(=O)N1C(=O)C(=O)c2ccccc12
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InChI
InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3
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InChIKey
LPGDEHBASRKTDG-UHFFFAOYSA-N
CAS
574-17-4
Physicochemical Property
logP
0.7624
Rotatable Bonds
0
Heavy Atom Count
14
Polar Areas
54.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
14

"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: 11321
SID: 16106433
ChEMBL ID
CHEMBL223001
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 = 36000 nM
   TI
   LI
   LO
   TS