5-[(E)-2-[(1R,2R)-1,4-dimethyl-2-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]cyclohex-3-en-1-yl]ethenyl]-3-(2-methylbut-3-en-2-yl)-1H-indole

Details

• Internal ID: 2b1686a0-5a44-4a01-ba27-dc57afb2959c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 5-[(E)-2-[(1R,2R)-1,4-dimethyl-2-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]cyclohex-3-en-1-yl]ethenyl]-3-(2-methylbut-3-en-2-yl)-1H-indole
• SMILES (Canonical): CC1=CC(C(CC1)(C)C=CC2=CC3=C(C=C2)NC=C3C(C)(C)C=C)C4=CC5=C(C=C4)NC=C5C(C)(C)C=C
• SMILES (Isomeric): CC1=C[C@H]([C@@](CC1)(C)/C=C/C2=CC3=C(C=C2)NC=C3C(C)(C)C=C)C4=CC5=C(C=C4)NC=C5C(C)(C)C=C
• InChI: InChI=1S/C36H42N2/c1-9-34(4,5)30-22-37-32-13-11-25(20-27(30)32)16-18-36(8)17-15-24(3)19-29(36)26-12-14-33-28(21-26)31(23-38-33)35(6,7)10-2/h9-14,16,18-23,29,37-38H,1-2,15,17H2,3-8H3/b18-16+/t29-,36+/m0/s1
• InChI Key: SYOHATBHOYMGBM-HSJDSTSFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₂N₂
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.334799348 g/mol
• Topological Polar Surface Area (TPSA): 31.60 Ų
• XlogP: 10.40

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
CHEMBL1951	P21397	Monoamine oxidase A	99.82%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.10%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.87%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	93.60%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.34%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.89%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.78%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	92.67%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.79%	100.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	91.42%	85.49%
CHEMBL3524	P56524	Histone deacetylase 4	91.16%	92.97%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.96%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.78%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.04%	91.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.96%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.87%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.16%	94.62%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.89%	90.71%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.82%	85.30%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.80%	95.69%
CHEMBL2581	P07339	Cathepsin D	83.22%	98.95%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.28%	80.96%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.21%	98.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.09%	96.39%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.77%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	81.04%	97.05%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.97%	95.48%

Plants that contains it

• Isolona cauliflora

Cross-Links

• PubChem: 11260599
• LOTUS: LTS0127515
• wikiData: Q105263697