General Information of the Compound
Compound ID
CP0082269
Compound Name
1-benzyl-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
1-Benzyl-1H-indole-2,3-dione
1-Benzyl-2,3-indolinedione
1-benzyl-1H-indole-2,3-dione
1-benzyl-2,3-dihydro-1H-indole-2,3-dione
1-benzylindole-2,3-dione
1-benzylindoline-2,3-dione
1-benzylisatin
1217-89-6
1H-Indole-2,3-dione,1-(phenylmethyl)-
1H-indole-2,3-dione, 1-(phenylmethyl)-
4kwf
AC1L6CGC
AC1Q6FLG
AC1Q6FLI
AC1Q6K6Z
BDBM22794
CHEMBL115581
CTK4B2748
DTXSID30295164
Isatin-based compound, 14
MolPort-000-322-417
N-benzyl isatin
N-benzylisatin
N1-benzyl-indole-2,3-dione
NSC100000
SCHEMBL2087729
SIISFRLGYDVIRG-UHFFFAOYSA-N
benzylisatin
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Structure
Formula
C15H11NO2
Molecular Weight
237.258
Canonical SMILES
O=C1N(Cc2ccccc2)c2ccccc2C1=O
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InChI
InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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InChIKey
SIISFRLGYDVIRG-UHFFFAOYSA-N
CAS
1217-89-6
Physicochemical Property
logP
2.4161
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
37.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 264734
SID: 16216576
ChEMBL ID
CHEMBL115581
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: PT03150, Aldehyde dehydrogenase 1A1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000207 MIA PaCa-2
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 4870 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM
2 IC50 = 20 nM
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 = 1700 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01310, Muscarinic acetylcholine receptor M1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-benzyl-1H-indole-2,3-dione )
Drug Name 1-benzyl-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor