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

C25H26N6O6S — CID 132514497

IUPAC2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCn2ccc3ccc(-c4nnc(N5CCN6CCC5CC6)o4)cc32)cc1
InChIInChI=1S/C25H26N6O6S/c32-31(33)21-3-5-22(6-4-21)38(34,35)36-16-15-29-12-7-18-1-2-19(17-23(18)29)24-26-27-25(37-24)30-14-13-28-10-8-20(30)9-11-28/h1-7,12,17,20H,8-11,13-16H2
InChIKeyWAHSJWTUYGEFLL-UHFFFAOYSA-N
MW538.59 g/mol
LogP3.29
Rot. Bonds8

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

2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-nitrobenzenesulfonate (PubChem CID 132514497) has the molecular formula C25H26N6O6S and a molecular weight of 538.59 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-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-nitrobenzenesulfonate
PubChem CID132514497
Molecular FormulaC25H26N6O6S
Molecular Weight538.59 g/mol
Exact Mass538.16
IUPAC Name2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCn2ccc3ccc(-c4nnc(N5CCN6CCC5CC6)o4)cc32)cc1
InChIInChI=1S/C25H26N6O6S/c32-31(33)21-3-5-22(6-4-21)38(34,35)36-16-15-29-12-7-18-1-2-19(17-23(18)29)24-26-27-25(37-24)30-14-13-28-10-8-20(30)9-11-28/h1-7,12,17,20H,8-11,13-16H2
InChIKeyWAHSJWTUYGEFLL-UHFFFAOYSA-N
XLogP3.29
TPSA136.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-nitrobenzenesulfonate?
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-nitrobenzenesulfonate (CID 132514497) is 2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-nitrobenzenesulfonate.
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-nitrobenzenesulfonate?
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-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(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-nitrobenzenesulfonate?
The InChIKey is WAHSJWTUYGEFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O6S/c32-31(33)21-3-5-22(6-4-21)38(34,35)36-16-15-29-12-7-18-1-2-19(17-23(18)29)24-26-27-25(37-24)30-14-13-28-10-8-20(30)9-11-28/h1-7,12,17,20H,8-11,13-16H2.
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-nitrobenzenesulfonate?
2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-nitrobenzenesulfonate has a molecular weight of 538.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-nitrobenzenesulfonate is sourced from PubChem (CID 132514497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).