ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL112462
CHEMBL112462
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H9N

Additional synonyms for CHEMBL112462 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc2[nH]ccc2c1
Standard InChI InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
Standard InChI Key YPKBCLZFIYBSHK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL112462

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
131.2 131.0735 2.61 0 15.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.01 3.01 2 10 0.57

Structural Alerts

There are no structural alerts for CHEMBL112462

Compound Cross References

ChemSpider ChemSpider:YPKBCLZFIYBSHK-UHFFFAOYSA-N
Wikipedia 5-Methylindole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL112462



ACToR 614-96-0
BindingDB 93042
Brenda 10545
eMolecules 489261
EPA CompTox Dashboard DTXSID6060638
FDA SRS KT52363RI5
IBM Patent System 44B81CF3F8A052D4057379800E7FE71B
Mcule MCULE-2611227888
MolPort MolPort-016-635-202
Nikkaji J45.591A
NMRShiftDB 10018777
PDBe 5MI
PubChem 11978
PubChem: Thomson Pharma 15995124
SureChEMBL SCHEMBL30882
ZINC ZINC000001605250

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