2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate

C26H29N5O4S — CID 132514496

About 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate

2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 132514496) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate
• PubChem CID: 132514496
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCn2ccc3ccc(-c4nnc(N5CCN6CCC5CC6)o4)cc32)cc1
• InChI: InChI=1S/C26H29N5O4S/c1-19-2-6-23(7-3-19)36(32,33)34-17-16-30-13-8-20-4-5-21(18-24(20)30)25-27-28-26(35-25)31-15-14-29-11-9-22(31)10-12-29/h2-8,13,18,22H,9-12,14-17H2,1H3
• InChIKey: WGKGLNZSAXXPOP-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 93.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate (CID 132514496) is 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2ccc3ccc(-c4nnc(N5CCN6CCC5CC6)o4)cc32)cc1.

What is the InChIKey of 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate?

The InChIKey is WGKGLNZSAXXPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-19-2-6-23(7-3-19)36(32,33)34-17-16-30-13-8-20-4-5-21(18-24(20)30)25-27-28-26(35-25)31-15-14-29-11-9-22(31)10-12-29/h2-8,13,18,22H,9-12,14-17H2,1H3.

What are the key properties of 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate?

2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 507.62 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 132514496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).