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ChEMBL Statistics
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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

Structural Alerts

There are no structural alerts for CHEMBL112462

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

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
BindinDB 93042
eMolecules 489261
FDA SRS KT52363RI5
IBM Patent System 44B81CF3F8A052D4057379800E7FE71B
IBM Patents US6933317 US20040029814 US20050272751 US6333323 US20090263353 US7105514 US20040235888 EP1411942A1 US20090105474 WO2004052854A2 US20050119228 WO1999043654A2 US6891044 US6949550 WO2010085664A1 US20070213323 US7576222 EP0266730B1 US7229617 US20060052411 US20020177600 WO2010111483A1 EP1105393B1 US7504508 US20070060629 US7067534 US7491741 US6342516 US5688807 US7074836 US20040054179 US7105214 US20070185110 US7205318 US6444849 EP0335524A2 US20100016389 US20080114059 US20020103205 US6818638 US20050192253 US20030220521 WO2010139982A1 US20040082619 US6562809 US20090131503 US20100120885 EP1258292A1 US5011846 US6995162 US20050003230 US5232615 US20090023664 US20040006062 WO2008099082A1 US7595343 US7354924 US20090197834 EP2118066A1 EP1362047A2 WO1992005761A1 US6846819 US20060025596 EP1180765B1 US20030125339 EP1342726A1 EP0554313B1 WO2000051984A1 US20050090522 US20090275572 US6774242 US4753722 US7351842 US20070135426 US7524863 US7572913 US20100305100 US6441043 EP2086959A1 US20040018458 US20030009032 US20050176786 EP1732887A1 WO2010043714A1 EP1165511A2 US20050228045 US6184363 US20050153997 US7141609 US7829564 US20050101590 EP1973886A2 US5342547 US20090023725 US6376515 US20100180947 US7838520 US20100216798 US6531491 EP0281104A1
Mcule MCULE-2611227888
MolPort MolPort-016-635-202
Nikkaji J45.591A
NMRShiftDB 10018777
PDBe 5MI
PubChem 11978
PubChem: Thomson Pharma 15995124
SureChEMBL SCHEMBL30882
ZINC ZINC01605250

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