tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C23H28BrN5O4 — CID 121378233

About tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 121378233) has the molecular formula C23H28BrN5O4 and a molecular weight of 518.41 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 121378233
• Molecular Formula: C23H28BrN5O4
• Molecular Weight: 518.41 g/mol
• Exact Mass: 517.13
• IUPAC Name: tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nnc(-c2ccc3c(c2)c(Br)nn3C2CCCCO2)o1
• InChI: InChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(30)28-11-6-7-17(28)21-26-25-20(32-21)14-9-10-16-15(13-14)19(24)27-29(16)18-8-4-5-12-31-18/h9-10,13,17-18H,4-8,11-12H2,1-3H3
• InChIKey: RGZQVDYTWJJRCI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 95.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 121378233) is tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnc(-c2ccc3c(c2)c(Br)nn3C2CCCCO2)o1.

What is the InChIKey of tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is RGZQVDYTWJJRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(30)28-11-6-7-17(28)21-26-25-20(32-21)14-9-10-16-15(13-14)19(24)27-29(16)18-8-4-5-12-31-18/h9-10,13,17-18H,4-8,11-12H2,1-3H3.

What are the key properties of tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 518.41 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121378233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).