General Information of the Compound
Compound ID
CP0176681
Compound Name
6-bromo-5-methyl-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
306325-13-3
6-BROMO-5-METHYLISATIN
6-bromo-5-methyl-1H-benzo[d]azolidine-2,3-dione
6-bromo-5-methyl-1H-indole-2,3-dione
6-bromo-5-methyl-2,3-dihydro-1H-indole-2,3-dione
6-bromo-5-methylindoline-2,3-dione
AC1LW5IO
AC1Q2O90
AKOS000484014
ALBB-012856
ARONIS016716
BBC/891
BDBM22838
CB09212
CBMicro_014209
CHEMBL221830
CTK7H5981
DQZFCBOXZKQQPM-UHFFFAOYSA-N
FCH1317267
Isatin-based compound, 58
KS-000049B7
MCULE-6005372434
MolPort-001-022-207
SBB071631
SCHEMBL5526009
SMSF0004612
STK042825
ZINC2052963
ZX-AN011645
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Structure
Formula
C9H6BrNO2
Molecular Weight
240.056
Canonical SMILES
Cc1cc2C(=O)C(=O)Nc2cc1Br
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InChI
InChI=1S/C9H6BrNO2/c1-4-2-5-7(3-6(4)10)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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InChIKey
DQZFCBOXZKQQPM-UHFFFAOYSA-N
Physicochemical Property
logP
1.89232
Rotatable Bonds
0
Heavy Atom Count
13
Polar Areas
46.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
13

"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: 1718647
SID: 15267871
ChEMBL ID
CHEMBL221830
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 = 16500 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 6-bromo-5-methyl-1H-indole-2,3-dione )
Drug Name 6-bromo-5-methyl-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
Inhibitor