General Information of the Compound
Compound ID
CP0156265
Compound Name
7-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
1H-INDOLE-2,3-DIONE, 7-(TRIFLUOROMETHYL)-
391-12-8
7-(Trifluoromethyl)-1H-indole-2,3-dione
7-(Trifluoromethyl)indoline-2,3-dione
7-(Trifluoromethyl)isatin
7-(trifluoromethyl)-1H-indole-2,3-dione
7-(trifluoromethyl)-1~{H}-indole-2,3-dione
7-(trifluoromethyl)-2,3-dihydro-1h-indole-2,3-dione
7-Trifluoroisatin
7-Trifluoromethylisatin
7-trifluoromethyl-1h-indole-2,3-dione
7-trifluoromethyl-isatin
AC1LCPWB
AC1Q4IR6
ACMC-1CLGD
CHEMBL376435
CTK3J3172
Isatin-based compound, 45
Jsp006801
KSC493C7F
MXLDJTXXAYVWDF-UHFFFAOYSA-N
PubChem9557
SCHEMBL594546
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Structure
Formula
C9H4F3NO2
Molecular Weight
215.13
Canonical SMILES
FC(F)(F)c1cccc2C(=O)C(=O)Nc12
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InChI
InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
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InChIKey
MXLDJTXXAYVWDF-UHFFFAOYSA-N
CAS
391-12-8
Physicochemical Property
logP
1.8402
Rotatable Bonds
0
Heavy Atom Count
15
Polar Areas
46.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 604575
SID: 15266765
ChEMBL ID
CHEMBL376435
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 = 13100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 7-(trifluoromethyl)-1H-indole-2,3-dione )
Drug Name 7-(trifluoromethyl)-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor