General Information of the Compound
Compound ID
CP0388734
Compound Name
7-chloro-1-(4-methoxybenzyl)indoline-2,3-dione
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Structure
Formula
C16H12ClNO3
Molecular Weight
301.729
Canonical SMILES
COc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
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InChI
InChI=1S/C16H12ClNO3/c1-21-11-7-5-10(6-8-11)9-18-14-12(15(19)16(18)20)3-2-4-13(14)17/h2-8H,9H2,1H3
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InChIKey
JPDZFRYNNPDBLB-UHFFFAOYSA-N
Physicochemical Property
logP
3.0781
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
46.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 44157241
SID: 85157181
ChEMBL ID
CHEMBL511254
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: PT01913, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 5380 nM
   TI
   LI
   LO
   TS
Protein ID: PT01516, Muscarinic acetylcholine receptor M5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3960 nM
   TI
   LI
   LO
   TS