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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL259419
CHEMBL259419
Compound Name 2-METHYLINDOLE
ChEMBL Synonyms 2-Methylindole
Max Phase 0
Trade Names
Molecular Formula C9H9N

Additional synonyms for CHEMBL259419 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc2ccccc2[nH]1
Standard InChI InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
Standard InChI Key BHNHHSOHWZKFOX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL259419

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 2.27 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
- - 2.64 2.64 2 10 0.56

Structural Alerts

There are no structural alerts for CHEMBL259419

Compound Cross References

ChemSpider ChemSpider:BHNHHSOHWZKFOX-UHFFFAOYSA-N
Wikipedia 2-Methylindole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL259419



Brenda 17690
ChEBI 49402
eMolecules 529011
EPA CompTox Dashboard DTXSID5059117
FDA SRS I7CN58827I
IBM Patent System 061FF6EF73985387BFE49E1A13D47432 F0A0CDA526D89889CDE0A1017ECC7159 DA69B7DAC96DBFA55D18C8F1A9F7D72C
Mcule MCULE-9033876547
MolPort MolPort-000-157-236
Nikkaji J3.949G
NMRShiftDB 10018778
PDBe 2MI
PubChem 7224
PubChem: Thomson Pharma 15321372
SureChEMBL SCHEMBL12420
ZINC ZINC000001088076

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