[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate

C34H38Cl2FN3O7S — CID 118113775

About [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate

[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate (PubChem CID 118113775) has the molecular formula C34H38Cl2FN3O7S and a molecular weight of 722.66 g/mol. Its IUPAC name is [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate
• PubChem CID: 118113775
• Molecular Formula: C34H38Cl2FN3O7S
• Molecular Weight: 722.66 g/mol
• Exact Mass: 721.18
• IUPAC Name: [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate
• SMILES: COc1cc(OCCCS(C)(=O)=O)ccc1NC(=O)O[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C34H38Cl2FN3O7S/c1-33(2,3)18-27-34(22-12-10-19(35)16-25(22)38-31(34)41)28(21-8-6-9-23(36)29(21)37)30(40-27)47-32(42)39-24-13-11-20(17-26(24)45-4)46-14-7-15-48(5,43)44/h6,8-13,16-17,27-28,30,40H,7,14-15,18H2,1-5H3,(H,38,41)(H,39,42)/t27-,28-,30+,34+/m0/s1
• InChIKey: GKEVLBUOWQGFEY-ZULBXXEESA-N
• XLogP: 6.91
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.66
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate?

The IUPAC name of [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate (CID 118113775) is [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate.

What is the SMILES notation for [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate?

The canonical SMILES for [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate is COc1cc(OCCCS(C)(=O)=O)ccc1NC(=O)O[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate?

The InChIKey is GKEVLBUOWQGFEY-ZULBXXEESA-N. The full InChI is InChI=1S/C34H38Cl2FN3O7S/c1-33(2,3)18-27-34(22-12-10-19(35)16-25(22)38-31(34)41)28(21-8-6-9-23(36)29(21)37)30(40-27)47-32(42)39-24-13-11-20(17-26(24)45-4)46-14-7-15-48(5,43)44/h6,8-13,16-17,27-28,30,40H,7,14-15,18H2,1-5H3,(H,38,41)(H,39,42)/t27-,28-,30+,34+/m0/s1.

What are the key properties of [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate?

[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate has a molecular weight of 722.66 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate is sourced from PubChem (CID 118113775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).