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

C45H49FN2S — CID 123951873

IUPAC3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
SMILESCCC1CC2C=CC1C(CCCc1csc3cc(-c4cccc(CC5CC6C=CC5N(CCc5c[nH]c7ccc(F)cc57)C6)c4)ccc13)C2
InChIInChI=1S/C45H49FN2S/c1-2-32-19-30-9-13-40(32)35(21-30)7-4-8-37-28-49-45-24-34(11-14-41(37)45)33-6-3-5-29(20-33)22-38-23-31-10-16-44(38)48(27-31)18-17-36-26-47-43-15-12-39(46)25-42(36)43/h3,5-6,9-16,20,24-26,28,30-32,35,38,40,44,47H,2,4,7-8,17-19,21-23,27H2,1H3
InChIKeyDYXMPAXOEJYJEQ-UHFFFAOYSA-N
MW668.97 g/mol
LogP11.41
Rot. Bonds11

About 3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-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-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole (PubChem CID 123951873) has the molecular formula C45H49FN2S and a molecular weight of 668.97 g/mol. Its IUPAC name is 3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-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-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
PubChem CID123951873
Molecular FormulaC45H49FN2S
Molecular Weight668.97 g/mol
Exact Mass668.36
IUPAC Name3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
SMILESCCC1CC2C=CC1C(CCCc1csc3cc(-c4cccc(CC5CC6C=CC5N(CCc5c[nH]c7ccc(F)cc57)C6)c4)ccc13)C2
InChIInChI=1S/C45H49FN2S/c1-2-32-19-30-9-13-40(32)35(21-30)7-4-8-37-28-49-45-24-34(11-14-41(37)45)33-6-3-5-29(20-33)22-38-23-31-10-16-44(38)48(27-31)18-17-36-26-47-43-15-12-39(46)25-42(36)43/h3,5-6,9-16,20,24-26,28,30-32,35,38,40,44,47H,2,4,7-8,17-19,21-23,27H2,1H3
InChIKeyDYXMPAXOEJYJEQ-UHFFFAOYSA-N
XLogP11.41
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.97
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-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

Propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-(2-thiophen-2-yl-ethyl)-amine
CID 10382523
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-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-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole (CID 123951873) is 3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-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-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-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-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole is CCC1CC2C=CC1C(CCCc1csc3cc(-c4cccc(CC5CC6C=CC5N(CCc5c[nH]c7ccc(F)cc57)C6)c4)ccc13)C2.
What is the InChIKey of 3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole?
The InChIKey is DYXMPAXOEJYJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN2S/c1-2-32-19-30-9-13-40(32)35(21-30)7-4-8-37-28-49-45-24-34(11-14-41(37)45)33-6-3-5-29(20-33)22-38-23-31-10-16-44(38)48(27-31)18-17-36-26-47-43-15-12-39(46)25-42(36)43/h3,5-6,9-16,20,24-26,28,30-32,35,38,40,44,47H,2,4,7-8,17-19,21-23,27H2,1H3.
What are the key properties of 3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-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-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-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 668.97 g/mol, XLogP of 11.41, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-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 123951873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).