General Information of the Compound
Compound ID
CP0176682
Compound Name
1-(2-iodoethyl)-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
1-(2-IODO-ETHYL)-1H-INDOLE-2,3-DIONE
1-(2-iodoethyl)-1H-indole-2,3-dione
1-(2-iodoethyl)indole-2,3-dione
AC1N4VNK
AKOS024343322
BDBM22786
CHEMBL376518
Isatin-based compound, 6
MCULE-9804545910
ZINC5738958
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Structure
Formula
C10H8INO2
Molecular Weight
301.083
Canonical SMILES
ICCN1C(=O)C(=O)c2ccccc12
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InChI
InChI=1S/C10H8INO2/c11-5-6-12-8-4-2-1-3-7(8)9(13)10(12)14/h1-4H,5-6H2
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InChIKey
OBYVXAUONRVYHA-UHFFFAOYSA-N
Physicochemical Property
logP
1.6509
Rotatable Bonds
2
Heavy Atom Count
14
Polar Areas
37.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 4135273
ChEMBL ID
CHEMBL376518
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 = 130 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-(2-iodoethyl)-1H-indole-2,3-dione )
Drug Name 1-(2-iodoethyl)-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor