5MCA-NAT   Click here for help

GtoPdb Ligand ID: 3393

Synonyms: 5-methoxy-carbonylamino-N-acetyltryptamine
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 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 83.22
Molecular weight 275.13
XLogP 1.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)Nc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
Isomeric SMILES COC(=O)Nc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)
InChI Key MPZVHKLZCUEJFO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl N-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamate
Synonyms Click here for help
5-methoxy-carbonylamino-N-acetyltryptamine
Database Links Click here for help
CAS Registry No. 190277-13-5 (source: Scifinder)
ChEMBL Ligand CHEMBL504585
GtoPdb PubChem SID 178100406
PubChem CID 4284525
RCSB PDB Ligand MZC
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Tocris
GR 135531
Cat. No. 0896