2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine

C42H46N6OS — CID 123204204

About 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine

2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine (PubChem CID 123204204) has the molecular formula C42H46N6OS and a molecular weight of 682.94 g/mol. Its IUPAC name is 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine.

Molecular Properties

• Compound Name: 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
• PubChem CID: 123204204
• Molecular Formula: C42H46N6OS
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.35
• IUPAC Name: 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
• SMILES: [H]/N=C(/Cc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1)c1ccco1.[H]/N=C(/Cc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1)c1cccs1
• InChI: InChI=1S/C21H23N3O.C21H23N3S/c2*22-19(21-2-1-9-25-21)11-14-3-4-20-16(10-14)17(12-23-20)18-13-24-7-5-15(18)6-8-24/h2*1-4,9-10,12,15,18,22-23H,5-8,11,13H2/b2*22-19-
• InChIKey: QSLMFMUBCWLSJK-GVYBQPKESA-N
• XLogP: 8.83
• TPSA: 98.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine?

The IUPAC name of 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine (CID 123204204) is 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine.

What is the SMILES notation for 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine?

The canonical SMILES for 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine is [H]/N=C(/Cc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1)c1ccco1.[H]/N=C(/Cc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1)c1cccs1.

What is the InChIKey of 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine?

The InChIKey is QSLMFMUBCWLSJK-GVYBQPKESA-N. The full InChI is InChI=1S/C21H23N3O.C21H23N3S/c2*22-19(21-2-1-9-25-21)11-14-3-4-20-16(10-14)17(12-23-20)18-13-24-7-5-15(18)6-8-24/h2*1-4,9-10,12,15,18,22-23H,5-8,11,13H2/b2*22-19-.

What are the key properties of 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine?

2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine has a molecular weight of 682.94 g/mol, XLogP of 8.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine is sourced from PubChem (CID 123204204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).