Molecular Details
DICL_CP_0311988
- 1-(2,3,3-trimethyl-2H-indol-1-yl)etha
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0311988
PubChem CID
Molecular Formula
C13H17NO Molecular Weight
203.285 g/mol
Synonyms/Alias
[CHEMBL3274979; 1-(2;3;3-Trimethylindolin-1-yl)etha; 100608-58-0; BDBM50016625; HS-7410; 1-(2;3;3-trimethyl-2;3-dihydro-1H-indol-1-yl)ethan-1-one]
InChI Key
DADJYPOXGKFWGX-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO/c1-9-13(3,4)11-7-5-6-8-12(11)14(9)10(2)15/h5-9H,1-4H3
IUPAC Name
1-(2,3,3-trimethyl-2H-indol-1-yl)etha
CAS Number
357-57-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
32 33 0 0 0 0 0 0 0 0999 V2000
-1.8885 -0.8707 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 -0.4036 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 -1.348...
Experimental Data
Activity Data
Target Ion Channel
Glycine receptor subunit alpha-1
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: >1000000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay ([3H] Strychnine)
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
15
Rotatable Bonds
0
logP
2.7192
Complexity
62.09
TPSA (Ų)
20.31
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
2