[(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-(5-cyanothiophen-2-yl)carbamate

C28H25Cl2FN4O3S — CID 118113778

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-(5-cyanothiophen-2-yl)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-(5-cyanothiophen-2-yl)carbamate (PubChem CID 118113778) has the molecular formula C28H25Cl2FN4O3S and a molecular weight of 587.50 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-(5-cyanothiophen-2-yl)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-(5-cyanothiophen-2-yl)carbamate
• PubChem CID: 118113778
• Molecular Formula: C28H25Cl2FN4O3S
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.10
• 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-(5-cyanothiophen-2-yl)carbamate
• SMILES: CC(C)(C)C[C@@H]1N[C@H](OC(=O)Nc2ccc(C#N)s2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C28H25Cl2FN4O3S/c1-27(2,3)12-20-28(17-9-7-14(29)11-19(17)33-25(28)36)22(16-5-4-6-18(30)23(16)31)24(34-20)38-26(37)35-21-10-8-15(13-32)39-21/h4-11,20,22,24,34H,12H2,1-3H3,(H,33,36)(H,35,37)/t20-,22-,24+,28+/m0/s1
• InChIKey: RSSHKPPICVGOBP-VAEJZQHYSA-N
• XLogP: 7.02
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(5-cyanothiophen-2-yl)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-(5-cyanothiophen-2-yl)carbamate (CID 118113778) 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-(5-cyanothiophen-2-yl)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-(5-cyanothiophen-2-yl)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-(5-cyanothiophen-2-yl)carbamate is CC(C)(C)C[C@@H]1N[C@H](OC(=O)Nc2ccc(C#N)s2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.

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-(5-cyanothiophen-2-yl)carbamate?

The InChIKey is RSSHKPPICVGOBP-VAEJZQHYSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O3S/c1-27(2,3)12-20-28(17-9-7-14(29)11-19(17)33-25(28)36)22(16-5-4-6-18(30)23(16)31)24(34-20)38-26(37)35-21-10-8-15(13-32)39-21/h4-11,20,22,24,34H,12H2,1-3H3,(H,33,36)(H,35,37)/t20-,22-,24+,28+/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-(5-cyanothiophen-2-yl)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-(5-cyanothiophen-2-yl)carbamate has a molecular weight of 587.50 g/mol, XLogP of 7.02, 4 rotatable bonds, 3 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)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(5-cyanothiophen-2-yl)carbamate is sourced from PubChem (CID 118113778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).