Molecular Details
DICL_CP_0310805
- 3-(2-aminoethyl)-2-methyl-1H-indol-5-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310805
PubChem CID
Molecular Formula
C11H14N2O Molecular Weight
190.246 g/mol
Synonyms/Alias
[2-Methyl-5-hydroxytryptamine; 78263-90-8; 2-Methylserotonin; 2-Methyl-5-HT; 3-(2-Aminoethyl)-2-methyl-1H-indol-5-ol; 2-Me 5-HT; 1H-Indol-5-ol; 3-(2-aminoethyl)-2-methyl-; 2-Me-5-HT; 3-(2-Amino-ethyl)...
InChI Key
WYWNEDARFVJQSG-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3
IUPAC Name
3-(2-aminoethyl)-2-methyl-1H-indol-5-ol
CAS Number
83-74-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
28 29 0 0 0 0 0 0 0 0999 V2000
-1.5913 2.5811 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 1.6565 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3729 0.311...
Experimental Data
Activity Data
Target Ion Channel
5-hydroxytryptamine receptor 3A/3B
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 646 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
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
14
Rotatable Bonds
2
logP
1.6831
Complexity
57.4589
TPSA (Ų)
62.04
H-Bond Donors
3
H-Bond Acceptors
2
Ring Count
2