2,4,5,6-tetrabromo-3-methylsulfanyl-1-(4,5,6-tribromo-2-methylsulfanyl-1H-indol-3-yl)indole

Details

• Internal ID: 52166c64-91e8-4418-b186-96992b181828
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 2,4,5,6-tetrabromo-3-methylsulfanyl-1-(4,5,6-tribromo-2-methylsulfanyl-1H-indol-3-yl)indole
• SMILES (Canonical): CSC1=C(N(C2=CC(=C(C(=C21)Br)Br)Br)C3=C(NC4=CC(=C(C(=C43)Br)Br)Br)SC)Br
• SMILES (Isomeric): CSC1=C(N(C2=CC(=C(C(=C21)Br)Br)Br)C3=C(NC4=CC(=C(C(=C43)Br)Br)Br)SC)Br
• InChI: InChI=1S/C18H9Br7N2S2/c1-28-16-10-8(4-6(20)12(22)14(10)24)27(17(16)25)15-9-7(26-18(15)29-2)3-5(19)11(21)13(9)23/h3-4,26H,1-2H3
• InChI Key: DUZKFYLPWKSCPM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₉Br₇N₂S₂
• Molecular Weight: 876.70 g/mol
• Exact Mass: 875.44293 g/mol
• Topological Polar Surface Area (TPSA): 71.30 Ų
• XlogP: 10.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.27%	89.63%
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.10%	93.99%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.58%	89.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.89%	93.40%
CHEMBL255	P29275	Adenosine A2b receptor	82.28%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.14%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778363
• LOTUS: LTS0054984
• wikiData: Q104989737