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

C32H34Cl2FN3O4S — CID 88935155

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

(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 88935155) has the molecular formula C32H34Cl2FN3O4S and a molecular weight of 646.61 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 88935155
• Molecular Formula: C32H34Cl2FN3O4S
• Molecular Weight: 646.61 g/mol
• Exact Mass: 645.16
• IUPAC Name: (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(OCCS)ccc1NC(=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/C32H34Cl2FN3O4S/c1-31(2,3)16-25-32(20-10-8-17(33)14-23(20)37-30(32)40)26(19-6-5-7-21(34)27(19)35)28(38-25)29(39)36-22-11-9-18(42-12-13-43)15-24(22)41-4/h5-11,14-15,25-26,28,38,43H,12-13,16H2,1-4H3,(H,36,39)(H,37,40)/t25-,26-,28+,32+/m0/s1
• InChIKey: MODCFVOBICUSKZ-CKHSQSCFSA-N
• XLogP: 6.84
• TPSA: 88.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.61
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', '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)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 88935155) is (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(OCCS)ccc1NC(=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)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is MODCFVOBICUSKZ-CKHSQSCFSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O4S/c1-31(2,3)16-25-32(20-10-8-17(33)14-23(20)37-30(32)40)26(19-6-5-7-21(34)27(19)35)28(38-25)29(39)36-22-11-9-18(42-12-13-43)15-24(22)41-4/h5-11,14-15,25-26,28,38,43H,12-13,16H2,1-4H3,(H,36,39)(H,37,40)/t25-,26-,28+,32+/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)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 646.61 g/mol, XLogP of 6.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 88935155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).