4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid

C31H29Cl2F2N3O6 — CID 159392790

About 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid

4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid (PubChem CID 159392790) has the molecular formula C31H29Cl2F2N3O6 and a molecular weight of 648.49 g/mol. Its IUPAC name is 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid
• PubChem CID: 159392790
• Molecular Formula: C31H29Cl2F2N3O6
• Molecular Weight: 648.49 g/mol
• Exact Mass: 647.14
• IUPAC Name: 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1ONC(=O)[C@@H]1N[C@@H](CC(C)(C)CF)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C31H29Cl2F2N3O6/c1-30(2,14-34)13-23-31(18-9-8-16(32)12-20(18)36-29(31)42)24(17-5-4-6-19(33)25(17)35)26(37-23)27(39)38-44-21-10-7-15(28(40)41)11-22(21)43-3/h4-12,23-24,26,37H,13-14H2,1-3H3,(H,36,42)(H,38,39)(H,40,41)/t23-,24-,26+,31+/m0/s1
• InChIKey: LMIHMRHDWDNPQV-ISKXDESKSA-N
• XLogP: 5.65
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.49
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid?

The IUPAC name of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid (CID 159392790) is 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid?

The canonical SMILES for 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1ONC(=O)[C@@H]1N[C@@H](CC(C)(C)CF)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid?

The InChIKey is LMIHMRHDWDNPQV-ISKXDESKSA-N. The full InChI is InChI=1S/C31H29Cl2F2N3O6/c1-30(2,14-34)13-23-31(18-9-8-16(32)12-20(18)36-29(31)42)24(17-5-4-6-19(33)25(17)35)26(37-23)27(39)38-44-21-10-7-15(28(40)41)11-22(21)43-3/h4-12,23-24,26,37H,13-14H2,1-3H3,(H,36,42)(H,38,39)(H,40,41)/t23-,24-,26+,31+/m0/s1.

What are the key properties of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid?

4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid has a molecular weight of 648.49 g/mol, XLogP of 5.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-fluoro-2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]oxy-3-methoxybenzoic acid is sourced from PubChem (CID 159392790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).