2-iodo-melatonin   Click here for help

GtoPdb Ligand ID: 1343

Synonyms: 2-I-MLT | 2-iodomelatonin
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 54.12
Molecular weight 358.02
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
InChI Key FJDDSMSDZHURBJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Synonyms Click here for help
2-I-MLT | 2-iodomelatonin
Database Links Click here for help
BindingDB Ligand 29611
CAS Registry No. 93515-00-5 (source: Scifinder)
ChEBI CHEBI:145841
ChEMBL Ligand CHEMBL289233
DrugBank Ligand DB08190
GtoPdb PubChem SID 135651396
PubChem CID 115348
RCSB PDB Ligand ML2
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Tocris
2-Iodomelatonin
Cat. No. 0737