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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL388803
CHEMBL388803
Compound Name INDOLINE
ChEMBL Synonyms Indoline
Max Phase 0
Trade Names
Molecular Formula C8H9N

Additional synonyms for CHEMBL388803 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1Cc2ccccc2N1
Standard InChI InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
Standard InChI Key LPAGFVYQRIESJQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL388803

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
119.2 119.0735 1.71 0 12.03 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.2 1.85 1.85 1 9 0.55

Structural Alerts

There are no structural alerts for CHEMBL388803

Compound Cross References

ChemSpider ChemSpider:LPAGFVYQRIESJQ-UHFFFAOYSA-N
Wikipedia Indoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388803



ACToR 496-15-1
BindingDB 92697
Brenda 17551
ChEBI 43295
eMolecules 522799
EPA CompTox Dashboard DTXSID9052133
IBM Patent System C3933B1B9B35BFB4690B87EF3ABC0C59
Mcule MCULE-1358931846
MolPort MolPort-001-769-771
Nikkaji J40.156K
NMRShiftDB 77289
PDBe IDM
PubChem 10328
PubChem: Thomson Pharma 14891466
SureChEMBL SCHEMBL5629
ZINC ZINC000000967454

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