tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

C28H27F2N7O4 — CID 162722358

About tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 162722358) has the molecular formula C28H27F2N7O4 and a molecular weight of 563.57 g/mol. Its IUPAC name is tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 162722358
• Molecular Formula: C28H27F2N7O4
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.21
• IUPAC Name: tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(C1)C(=O)Nc1ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc12
• InChI: InChI=1S/C28H27F2N7O4/c1-27(2,3)41-26(39)36-11-10-28(15-36)19-12-18(8-9-20(19)31-25(28)38)21-14-37(35-32-21)13-16-4-6-17(7-5-16)23-33-34-24(40-23)22(29)30/h4-9,12,14,22H,10-11,13,15H2,1-3H3,(H,31,38)
• InChIKey: VEJDECOXFQRSBX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 128.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 162722358) is tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C1)C(=O)Nc1ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc12.

What is the InChIKey of tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is VEJDECOXFQRSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O4/c1-27(2,3)41-26(39)36-11-10-28(15-36)19-12-18(8-9-20(19)31-25(28)38)21-14-37(35-32-21)13-16-4-6-17(7-5-16)23-33-34-24(40-23)22(29)30/h4-9,12,14,22H,10-11,13,15H2,1-3H3,(H,31,38).

What are the key properties of tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?

tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 563.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 162722358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).