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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3322352
CHEMBL3322352
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13IN2O2

Additional synonyms for CHEMBL3322352 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc2[nH]cc(c2c1)C3(O)C(=O)Nc4ccc(I)cc34
Standard InChI InChI=1S/C17H13IN2O2/c1-9-2-4-14-11(6-9)13(8-19-14)17(22)12- ...
Download InChI
Standard InChI Key NQTKRUNHNCXCFX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3322352

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
404.2 404.0022 3.27 1 65.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.3 - 2.62 2.62 3 22 0.55

Structural Alerts

There are 5 structural alerts for CHEMBL3322352. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NQTKRUNHNCXCFX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3322352



PubChem 118710067

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NQTKRUNHNCXCFX-UHFFFAOYSA-N spacer
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