General Information of the Compound
Compound ID
CP0062398
Compound Name
1-butanoyl-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
1-butanoyl-1H-indole-2,3-dione
1-butanoylbenzo[d]azolidine-2,3-dione
1-butanoylindole-2,3-dione
1-butyryl-1H-indole-2,3-dione
92675-59-7
AC1MXQ1S
AKOS001849110
BDBM22790
Butyrylisatin
CCG-139393
CHEMBL374970
Isatin-based compound, 10
MCULE-5909492944
MolPort-002-322-431
ST50561436
STK370040
ZINC3160706
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Structure
Formula
C12H11NO3
Molecular Weight
217.224
Canonical SMILES
CCCC(=O)N1C(=O)C(=O)c2ccccc12
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InChI
InChI=1S/C12H11NO3/c1-2-5-10(14)13-9-7-4-3-6-8(9)11(15)12(13)16/h3-4,6-7H,2,5H2,1H3
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InChIKey
LYWOFWNKZLWLPZ-UHFFFAOYSA-N
Physicochemical Property
logP
1.5426
Rotatable Bonds
2
Heavy Atom Count
16
Polar Areas
54.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
16

"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: 3794313
ChEMBL ID
CHEMBL374970
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 = 7690 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-butyryl-1H-indole-2,3-dione )
Drug Name 1-butyryl-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor