1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one

C36H44N4O — CID 101132442

About 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one

1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one (PubChem CID 101132442) has the molecular formula C36H44N4O and a molecular weight of 548.78 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
• PubChem CID: 101132442
• Molecular Formula: C36H44N4O
• Molecular Weight: 548.78 g/mol
• Exact Mass: 548.35
• IUPAC Name: 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
• SMILES: Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2CCNCCc2cccnc2)c1
• InChI: InChI=1S/C36H44N4O/c1-24-18-25(2)20-28(19-24)34-31(14-17-37-16-13-26-6-5-15-38-22-26)32-21-29(9-12-33(32)39-34)36(3,4)35(41)40-23-27-7-10-30(40)11-8-27/h5-6,9,12,15,18-22,27,30,37,39H,7-8,10-11,13-14,16-17,23H2,1-4H3
• InChIKey: VYHIFFYNVUSYJK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.78
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?

The IUPAC name of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one (CID 101132442) is 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one is Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2CCNCCc2cccnc2)c1.

What is the InChIKey of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?

The InChIKey is VYHIFFYNVUSYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O/c1-24-18-25(2)20-28(19-24)34-31(14-17-37-16-13-26-6-5-15-38-22-26)32-21-29(9-12-33(32)39-34)36(3,4)35(41)40-23-27-7-10-30(40)11-8-27/h5-6,9,12,15,18-22,27,30,37,39H,7-8,10-11,13-14,16-17,23H2,1-4H3.

What are the key properties of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?

1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one has a molecular weight of 548.78 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 101132442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).