tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C27H31BrClFN2O3 — CID 67227725

About tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 67227725) has the molecular formula C27H31BrClFN2O3 and a molecular weight of 565.91 g/mol. Its IUPAC name is tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
• PubChem CID: 67227725
• Molecular Formula: C27H31BrClFN2O3
• Molecular Weight: 565.91 g/mol
• Exact Mass: 564.12
• IUPAC Name: tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
• SMILES: CC(C)(C)C[C@@H]1NC(C(=O)OC(C)(C)C)[C@@H](c2cccc(Br)c2F)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C27H31BrClFN2O3/c1-25(2,3)13-19-27(16-11-10-14(29)12-18(16)31-24(27)34)20(15-8-7-9-17(28)21(15)30)22(32-19)23(33)35-26(4,5)6/h7-12,19-20,22,32H,13H2,1-6H3,(H,31,34)/t19-,20+,22?,27?/m0/s1
• InChIKey: NTUXAJFPABGROO-IVSRLEOWSA-N
• XLogP: 6.33
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.91
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

The IUPAC name of tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 67227725) is tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

What is the SMILES notation for tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

The canonical SMILES for tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is CC(C)(C)C[C@@H]1NC(C(=O)OC(C)(C)C)[C@@H](c2cccc(Br)c2F)C12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

The InChIKey is NTUXAJFPABGROO-IVSRLEOWSA-N. The full InChI is InChI=1S/C27H31BrClFN2O3/c1-25(2,3)13-19-27(16-11-10-14(29)12-18(16)31-24(27)34)20(15-8-7-9-17(28)21(15)30)22(32-19)23(33)35-26(4,5)6/h7-12,19-20,22,32H,13H2,1-6H3,(H,31,34)/t19-,20+,22?,27?/m0/s1.

What are the key properties of tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 565.91 g/mol, XLogP of 6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 67227725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).