2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene

C45H56FN3S — CID 144539613

IUPAC2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene
SMILESC=CC1CC(Cc2ccccc2)C(C)N(CCc2c[nH]c3ccc(F)cc23)C1.CCC1CC2C=CC1CC2.NCCc1csc2ccccc12
InChIInChI=1S/C25H29FN2.C10H11NS.C10H16/c1-3-19-13-22(14-20-7-5-4-6-8-20)18(2)28(17-19)12-11-21-16-27-25-10-9-23(26)15-24(21)25;11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-9-7-8-3-5-10(9)6-4-8/h3-10,15-16,18-19,22,27H,1,11-14,17H2,2H3;1-4,7H,5-6,11H2;3,5,8-10H,2,4,6-7H2,1H3
InChIKeyZKNPWRNSWBZNPJ-UHFFFAOYSA-N
MW690.03 g/mol
LogP11.01
Rot. Bonds9

About 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene

2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene (PubChem CID 144539613) has the molecular formula C45H56FN3S and a molecular weight of 690.03 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene
PubChem CID144539613
Molecular FormulaC45H56FN3S
Molecular Weight690.03 g/mol
Exact Mass689.42
IUPAC Name2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene
SMILESC=CC1CC(Cc2ccccc2)C(C)N(CCc2c[nH]c3ccc(F)cc23)C1.CCC1CC2C=CC1CC2.NCCc1csc2ccccc12
InChIInChI=1S/C25H29FN2.C10H11NS.C10H16/c1-3-19-13-22(14-20-7-5-4-6-8-20)18(2)28(17-19)12-11-21-16-27-25-10-9-23(26)15-24(21)25;11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-9-7-8-3-5-10(9)6-4-8/h3-10,15-16,18-19,22,27H,1,11-14,17H2,2H3;1-4,7H,5-6,11H2;3,5,8-10H,2,4,6-7H2,1H3
InChIKeyZKNPWRNSWBZNPJ-UHFFFAOYSA-N
XLogP11.01
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.03
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene 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
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3h
CID 5329368
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
Dimethyl-[2-(5-thiophen-3-yl-1H-indol-3-yl)-ethyl]-amine
CID 44214329
2-(1H-indol-3-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 3745859
3-[phenyl(thiophen-2-yl)methyl]-1H-indole
CID 10859200
Dimethyl-{2-[5-(5-methyl-thiophen-2-yl)-1H-indol-3-yl]-ethyl}-amine
CID 10016747
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene?
The IUPAC name of 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene (CID 144539613) is 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene is C=CC1CC(Cc2ccccc2)C(C)N(CCc2c[nH]c3ccc(F)cc23)C1.CCC1CC2C=CC1CC2.NCCc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene?
The InChIKey is ZKNPWRNSWBZNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2.C10H11NS.C10H16/c1-3-19-13-22(14-20-7-5-4-6-8-20)18(2)28(17-19)12-11-21-16-27-25-10-9-23(26)15-24(21)25;11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-9-7-8-3-5-10(9)6-4-8/h3-10,15-16,18-19,22,27H,1,11-14,17H2,2H3;1-4,7H,5-6,11H2;3,5,8-10H,2,4,6-7H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene?
2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene has a molecular weight of 690.03 g/mol, XLogP of 11.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)ethanamine;3-[2-(3-benzyl-5-ethenyl-2-methylpiperidin-1-yl)ethyl]-5-fluoro-1H-indole;5-ethylbicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 144539613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).