General Information of the Compound
Compound ID
CP0176683
Compound Name
1‐phenylindole‐2,3‐dione (Compound 6)
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Synonyms
1-Phenyl-1H-indole-2,3-dione
1-Phenyl-indole-2,3-dione
1-Phenylindoline-2,3-dione
1-Phenylisatin
1-Phenylisatin, 97%
1-Phenylisatin,98%
1-phenyl isatin
1-phenyl-1H-indole-2,3-dione
1-phenyl-2,3-dihydro-1H-indole-2,3-dione
1-phenylindole-2,3-dione
1H-Indole-2,3-dione, 1-phenyl-
1H-Indole-2,3-dione, 1-phenyl- (9CI)
723-89-7
AE-641/30401023
BRN 0164531
INDOLE-2,3-DIONE, 1-PHENYL-
Isatin-based compound,
N-Phenylisatin
N-phenyl isatin
NSC 100013
NSC100013
Phenyl Isatin
SMR000131753
UWCPWBIMRYXUOU-UHFFFAOYSA-N
phenylindoledione
phenylisatin
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Structure
Formula
C14H9NO2
Molecular Weight
223.231
Canonical SMILES
O=C1N(c2ccccc2C1=O)c1ccccc1
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InChI
InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H
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InChIKey
UWCPWBIMRYXUOU-UHFFFAOYSA-N
CAS
723-89-7
Physicochemical Property
logP
2.5476
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
37.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
17

"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: 12884
SID: 14798004
ChEMBL ID
CHEMBL117447
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 = 23 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 23 nM
Clinical Information about the Compound
Drug 1 ( 1-phenyl-1H-indole-2,3-dione )
Drug Name 1-phenyl-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor