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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL446452
CHEMBL446452
Compound Name ARUNDINE
ChEMBL Synonyms Arundine | Diindolylmethane | 3,3-Diindolylmethane | 3,3'-Diindolylmethane | 1,1-Bis(3'-Indolyl)Methane
Max Phase 0
Trade Names
Molecular Formula C17H14N2

Additional synonyms for CHEMBL446452 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(c1c[nH]c2ccccc12)c3c[nH]c4ccccc34
Standard InChI InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17 ...
Download InChI
Standard InChI Key VFTRKSBEFQDZKX-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL446452

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
246.3 246.1157 4.39 2 31.58 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.88 3.88 4 19 0.53

Structural Alerts

There are no structural alerts for CHEMBL446452

Compound Cross References

ChemSpider ChemSpider:VFTRKSBEFQDZKX-UHFFFAOYSA-N
PubChem SID: 174007202 SID: 26749354 SID: 26753756 SID: 26753757 SID: 26753758 SID: 529850
Wikipedia 3,3%27-Diindolylmethane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL446452



ACToR 1968-05-4
ChEBI 50182
eMolecules 1060539
EPA CompTox Dashboard DTXSID8037047
FDA SRS SSZ9HQT61Z
IBM Patent System 40FF445F6C1C2C3B4471B447B1B91AEE
LINCS LSM-4610
Mcule MCULE-3718375492
MolPort MolPort-001-815-286
Nikkaji J468.770A
NMRShiftDB 20246395
PubChem 3071
PubChem: Thomson Pharma 15122088
SureChEMBL SCHEMBL325162
ZINC ZINC00187911

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