3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole

C39H47N3S — CID 123556480

IUPAC3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole
SMILESCCCC1CC2C=CC1N(CC(C1=CC3C(CC)CC1CN3CCc1csc3ccccc13)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C39H47N3S/c1-3-9-28-18-26-14-15-37(28)42(22-26)24-35(34-21-40-36-12-7-5-11-32(34)36)33-20-38-27(4-2)19-30(33)23-41(38)17-16-29-25-43-39-13-8-6-10-31(29)39/h5-8,10-15,20-21,25-28,30,35,37-38,40H,3-4,9,16-19,22-24H2,1-2H3
InChIKeyMLKOPFSJGSPZSL-UHFFFAOYSA-N
MW589.89 g/mol
LogP9.04
Rot. Bonds10

About 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole

3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole (PubChem CID 123556480) has the molecular formula C39H47N3S and a molecular weight of 589.89 g/mol. Its IUPAC name is 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole.

Molecular Properties

Compound Name3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole
PubChem CID123556480
Molecular FormulaC39H47N3S
Molecular Weight589.89 g/mol
Exact Mass589.35
IUPAC Name3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole
SMILESCCCC1CC2C=CC1N(CC(C1=CC3C(CC)CC1CN3CCc1csc3ccccc13)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C39H47N3S/c1-3-9-28-18-26-14-15-37(28)42(22-26)24-35(34-21-40-36-12-7-5-11-32(34)36)33-20-38-27(4-2)19-30(33)23-41(38)17-16-29-25-43-39-13-8-6-10-31(29)39/h5-8,10-15,20-21,25-28,30,35,37-38,40H,3-4,9,16-19,22-24H2,1-2H3
InChIKeyMLKOPFSJGSPZSL-UHFFFAOYSA-N
XLogP9.04
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.89
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole with MolForge

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Related Compounds

Propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-(2-thiophen-2-yl-ethyl)-amine
CID 10382523
Tiomergine
CID 9884658
3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329361
dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
1-[2-(piperidin-1-yl)ethyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329363
1-[3-(piperidin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329365
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
dimethyl(3-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}propyl)amine
CID 5329367
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3h
CID 5329368
2-(5-Thiophen-2-yl-1H-indol-3-yl)-ethylamine
CID 10198700
6-fluoro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-thiophen-3-yl-1H-indole
CID 10495787
Dimethyl-[2-(5-thiophen-2-yl-1H-indol-3-yl)-ethyl]-amine
CID 11402988

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole?
The IUPAC name of 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole (CID 123556480) is 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole.
What is the SMILES notation for 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole?
The canonical SMILES for 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole is CCCC1CC2C=CC1N(CC(C1=CC3C(CC)CC1CN3CCc1csc3ccccc13)c1c[nH]c3ccccc13)C2.
What is the InChIKey of 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole?
The InChIKey is MLKOPFSJGSPZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3S/c1-3-9-28-18-26-14-15-37(28)42(22-26)24-35(34-21-40-36-12-7-5-11-32(34)36)33-20-38-27(4-2)19-30(33)23-41(38)17-16-29-25-43-39-13-8-6-10-31(29)39/h5-8,10-15,20-21,25-28,30,35,37-38,40H,3-4,9,16-19,22-24H2,1-2H3.
What are the key properties of 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole?
3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole has a molecular weight of 589.89 g/mol, XLogP of 9.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-(7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole is sourced from PubChem (CID 123556480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).