4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid

C31H32Cl2FN3O4 — CID 164592025

About 4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid

4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 164592025) has the molecular formula C31H32Cl2FN3O4 and a molecular weight of 600.52 g/mol. Its IUPAC name is 4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
• PubChem CID: 164592025
• Molecular Formula: C31H32Cl2FN3O4
• Molecular Weight: 600.52 g/mol
• Exact Mass: 599.18
• IUPAC Name: 4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C31H32Cl2FN3O4/c1-30(2,3)14-24-31(15-35-22-13-17(32)9-10-19(22)31)25(18-6-5-7-20(33)26(18)34)27(37-24)28(38)36-21-11-8-16(29(39)40)12-23(21)41-4/h5-13,24-25,27,35,37H,14-15H2,1-4H3,(H,36,38)(H,39,40)/t24-,25+,27-,31-/m0/s1
• InChIKey: VKSSIXZETBBSJT-UUKVNIOTSA-N
• XLogP: 6.70
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (CID 164592025) is 4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F.

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

The InChIKey is VKSSIXZETBBSJT-UUKVNIOTSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O4/c1-30(2,3)14-24-31(15-35-22-13-17(32)9-10-19(22)31)25(18-6-5-7-20(33)26(18)34)27(37-24)28(38)36-21-11-8-16(29(39)40)12-23(21)41-4/h5-13,24-25,27,35,37H,14-15H2,1-4H3,(H,36,38)(H,39,40)/t24-,25+,27-,31-/m0/s1.

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

4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 600.52 g/mol, XLogP of 6.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 164592025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).