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

C29H29F2N7O4 — CID 162722052

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

tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 162722052) has the molecular formula C29H29F2N7O4 and a molecular weight of 577.59 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-3,4'-piperidine]-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-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 162722052
• Molecular Formula: C29H29F2N7O4
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.22
• IUPAC Name: tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc12
• InChI: InChI=1S/C29H29F2N7O4/c1-28(2,3)42-27(40)37-12-10-29(11-13-37)20-14-19(8-9-21(20)32-26(29)39)22-16-38(36-33-22)15-17-4-6-18(7-5-17)24-34-35-25(41-24)23(30)31/h4-9,14,16,23H,10-13,15H2,1-3H3,(H,32,39)
• InChIKey: RPMBRTSCDGBDHD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 128.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	5.20
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-3,4'-piperidine]-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-3,4'-piperidine]-1'-carboxylate (CID 162722052) is tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-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-3,4'-piperidine]-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-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)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-3,4'-piperidine]-1'-carboxylate?

The InChIKey is RPMBRTSCDGBDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O4/c1-28(2,3)42-27(40)37-12-10-29(11-13-37)20-14-19(8-9-21(20)32-26(29)39)22-16-38(36-33-22)15-17-4-6-18(7-5-17)24-34-35-25(41-24)23(30)31/h4-9,14,16,23H,10-13,15H2,1-3H3,(H,32,39).

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-3,4'-piperidine]-1'-carboxylate?

tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 577.59 g/mol, XLogP of 5.20, 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-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 162722052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).