3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one

C76H95FN8O3 — CID 158909125

About 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one

3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one (PubChem CID 158909125) has the molecular formula C76H95FN8O3 and a molecular weight of 1187.65 g/mol. Its IUPAC name is 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one.

Molecular Properties

• Compound Name: 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one
• PubChem CID: 158909125
• Molecular Formula: C76H95FN8O3
• Molecular Weight: 1187.65 g/mol
• Exact Mass: 1186.75
• IUPAC Name: 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one
• SMILES: CCC1(C)CC2CC(=O)C1N(CCc1c[nH]c3ccccc13)C2.CCC1CC2C=CC1N(Cc1c[nH]c3ccccc13)C2.CCC1CC2CC(=O)C1N(CCc1c[nH]c3ccc(F)cc13)C2.CCC1CC2CC(=O)C1N(CCc1c[nH]c3ccccc13)C2
• InChI: InChI=1S/C20H26N2O.C19H23FN2O.C19H24N2O.C18H22N2/c1-3-20(2)11-14-10-18(23)19(20)22(13-14)9-8-15-12-21-17-7-5-4-6-16(15)17;1-2-13-7-12-8-18(23)19(13)22(11-12)6-5-14-10-21-17-4-3-15(20)9-16(14)17;1-2-14-9-13-10-18(22)19(14)21(12-13)8-7-15-11-20-17-6-4-3-5-16(15)17;1-2-14-9-13-7-8-18(14)20(11-13)12-15-10-19-17-6-4-3-5-16(15)17/h4-7,12,14,19,21H,3,8-11,13H2,1-2H3;3-4,9-10,12-13,19,21H,2,5-8,11H2,1H3;3-6,11,13-14,19-20H,2,7-10,12H2,1H3;3-8,10,13-14,18-19H,2,9,11-12H2,1H3
• InChIKey: JGKMKAINPVNCFR-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 127.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.65
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one?

The IUPAC name of 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one (CID 158909125) is 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one.

What is the SMILES notation for 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one?

The canonical SMILES for 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one is CCC1(C)CC2CC(=O)C1N(CCc1c[nH]c3ccccc13)C2.CCC1CC2C=CC1N(Cc1c[nH]c3ccccc13)C2.CCC1CC2CC(=O)C1N(CCc1c[nH]c3ccc(F)cc13)C2.CCC1CC2CC(=O)C1N(CCc1c[nH]c3ccccc13)C2.

What is the InChIKey of 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one?

The InChIKey is JGKMKAINPVNCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O.C19H23FN2O.C19H24N2O.C18H22N2/c1-3-20(2)11-14-10-18(23)19(20)22(13-14)9-8-15-12-21-17-7-5-4-6-16(15)17;1-2-13-7-12-8-18(23)19(13)22(11-12)6-5-14-10-21-17-4-3-15(20)9-16(14)17;1-2-14-9-13-10-18(22)19(14)21(12-13)8-7-15-11-20-17-6-4-3-5-16(15)17;1-2-14-9-13-7-8-18(14)20(11-13)12-15-10-19-17-6-4-3-5-16(15)17/h4-7,12,14,19,21H,3,8-11,13H2,1-2H3;3-4,9-10,12-13,19,21H,2,5-8,11H2,1H3;3-6,11,13-14,19-20H,2,7-10,12H2,1H3;3-8,10,13-14,18-19H,2,9,11-12H2,1H3.

What are the key properties of 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one?

3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one has a molecular weight of 1187.65 g/mol, XLogP of 14.68, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;7-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-one;7-ethyl-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-2-azabicyclo[2.2.2]octan-6-one is sourced from PubChem (CID 158909125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).