3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole

C43H46FN3S — CID 123232965

IUPAC3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
SMILESCCC1CC2C=CC1N(CCc1csc3cc(-c4cccc(CC5CC6C=CC5N(CCc5c[nH]c7ccc(F)cc57)C6)c4)ccc13)C2
InChIInChI=1S/C43H46FN3S/c1-2-31-20-29-6-12-41(31)46(25-29)17-15-35-27-48-43-22-33(8-10-38(35)43)32-5-3-4-28(18-32)19-36-21-30-7-13-42(36)47(26-30)16-14-34-24-45-40-11-9-37(44)23-39(34)40/h3-13,18,22-24,27,29-31,36,41-42,45H,2,14-17,19-21,25-26H2,1H3
InChIKeyAPWFIIHERVHGHG-UHFFFAOYSA-N
MW655.93 g/mol
LogP9.68
Rot. Bonds10

About 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole

3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole (PubChem CID 123232965) has the molecular formula C43H46FN3S and a molecular weight of 655.93 g/mol. Its IUPAC name is 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
PubChem CID123232965
Molecular FormulaC43H46FN3S
Molecular Weight655.93 g/mol
Exact Mass655.34
IUPAC Name3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
SMILESCCC1CC2C=CC1N(CCc1csc3cc(-c4cccc(CC5CC6C=CC5N(CCc5c[nH]c7ccc(F)cc57)C6)c4)ccc13)C2
InChIInChI=1S/C43H46FN3S/c1-2-31-20-29-6-12-41(31)46(25-29)17-15-35-27-48-43-22-33(8-10-38(35)43)32-5-3-4-28(18-32)19-36-21-30-7-13-42(36)47(26-30)16-14-34-24-45-40-11-9-37(44)23-39(34)40/h3-13,18,22-24,27,29-31,36,41-42,45H,2,14-17,19-21,25-26H2,1H3
InChIKeyAPWFIIHERVHGHG-UHFFFAOYSA-N
XLogP9.68
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.93
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole with MolForge

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Related Compounds

3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329361
Dimethyl-[2-(5-thiophen-2-yl-1H-indol-3-yl)-ethyl]-amine
CID 11402988
Dimethyl-[2-(5-thiophen-3-yl-1H-indol-3-yl)-ethyl]-amine
CID 44214329
3-[phenyl(thiophen-2-yl)methyl]-1H-indole
CID 10859200
3-[2-(2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-5-thiophen-2-yl-1H-indole
CID 10403999
3-{4-[2-(4-Thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)-ethyl]-cyclohexyl}-1H-indole
CID 10834274
3-[2-(2,5-Dihydro-pyrrol-1-yl)-ethyl]-5-thiophen-2-yl-1H-indole
CID 44383729
5-fluoro-3-[3-[4-(4-fluoro-2-thiophen-2-ylphenyl)piperazin-1-yl]propyl]-1H-indole
CID 155526720
5-fluoro-3-[3-[4-(4-fluoro-2-thiophen-3-ylphenyl)piperazin-1-yl]propyl]-1H-indole
CID 155534839
5-fluoro-3-[3-[4-(4-fluoro-2-thiophen-3-ylphenyl)piperidin-1-yl]propyl]-1H-indole
CID 155549761
3-[1H-indol-3-yl(thiophen-2-yl)methyl]-1H-indole
CID 2940617
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-thiophen-3-yl-1H-indole
CID 9994615

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole (CID 123232965) is 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole is CCC1CC2C=CC1N(CCc1csc3cc(-c4cccc(CC5CC6C=CC5N(CCc5c[nH]c7ccc(F)cc57)C6)c4)ccc13)C2.
What is the InChIKey of 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole?
The InChIKey is APWFIIHERVHGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN3S/c1-2-31-20-29-6-12-41(31)46(25-29)17-15-35-27-48-43-22-33(8-10-38(35)43)32-5-3-4-28(18-32)19-36-21-30-7-13-42(36)47(26-30)16-14-34-24-45-40-11-9-37(44)23-39(34)40/h3-13,18,22-24,27,29-31,36,41-42,45H,2,14-17,19-21,25-26H2,1H3.
What are the key properties of 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole?
3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole has a molecular weight of 655.93 g/mol, XLogP of 9.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole is sourced from PubChem (CID 123232965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).