4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile

C31H26ClFN4O2 — CID 23941305

About 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile

4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile (PubChem CID 23941305) has the molecular formula C31H26ClFN4O2 and a molecular weight of 541.03 g/mol. Its IUPAC name is 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
• PubChem CID: 23941305
• Molecular Formula: C31H26ClFN4O2
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC2(CCN(Cc3ccc(C#N)cc3)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C31H26ClFN4O2/c1-20-28(29(35-39-20)24-4-2-3-5-26(24)32)30(38)37-19-31(25-16-23(33)10-11-27(25)37)12-14-36(15-13-31)18-22-8-6-21(17-34)7-9-22/h2-11,16H,12-15,18-19H2,1H3
• InChIKey: FFDPFZNNVXJYMK-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 73.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?

The IUPAC name of 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile (CID 23941305) is 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC2(CCN(Cc3ccc(C#N)cc3)CC2)c2cc(F)ccc21.

What is the InChIKey of 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?

The InChIKey is FFDPFZNNVXJYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O2/c1-20-28(29(35-39-20)24-4-2-3-5-26(24)32)30(38)37-19-31(25-16-23(33)10-11-27(25)37)12-14-36(15-13-31)18-22-8-6-21(17-34)7-9-22/h2-11,16H,12-15,18-19H2,1H3.

What are the key properties of 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?

4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile has a molecular weight of 541.03 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 23941305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).