iodocyanopindolol   Click here for help

GtoPdb Ligand ID: 7583

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 81.07
Molecular weight 399.04
XLogP 2.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1cccc2c1c(I)c([nH]2)C#N)CNC(C)C
Isomeric SMILES OC(COc1cccc2c1c(I)c([nH]2)C#N)CNC(C)C
InChI InChI=1S/C15H18IN3O2/c1-9(2)18-7-10(20)8-21-13-5-3-4-11-14(13)15(16)12(6-17)19-11/h3-5,9-10,18-20H,7-8H2,1-2H3
InChI Key WGSPBWSPJOBKNT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile
Database Links Click here for help
CAS Registry No. 85124-14-7 (source: Scifinder)
GtoPdb PubChem SID 223365918
PubChem CID 68618
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Wikipedia Iodocyanopindolol