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

C31H29Cl2F2N3O5 — CID 66624985

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

4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 66624985) has the molecular formula C31H29Cl2F2N3O5 and a molecular weight of 632.49 g/mol. Its IUPAC name is 4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid
• PubChem CID: 66624985
• Molecular Formula: C31H29Cl2F2N3O5
• Molecular Weight: 632.49 g/mol
• Exact Mass: 631.15
• IUPAC Name: 4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)c(F)cc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C31H29Cl2F2N3O5/c1-30(2,3)13-23-31(17-9-8-14(32)10-20(17)37-29(31)42)24(15-6-5-7-18(33)25(15)35)26(38-23)27(39)36-21-12-19(34)16(28(40)41)11-22(21)43-4/h5-12,23-24,26,38H,13H2,1-4H3,(H,36,39)(H,37,42)(H,40,41)/t23-,24-,26+,31?/m1/s1
• InChIKey: KDXKFFVVFWYBGJ-SQRFSDQJSA-N
• XLogP: 6.37
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.49
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid (CID 66624985) is 4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid.

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

The canonical SMILES for 4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F.

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

The InChIKey is KDXKFFVVFWYBGJ-SQRFSDQJSA-N. The full InChI is InChI=1S/C31H29Cl2F2N3O5/c1-30(2,3)13-23-31(17-9-8-14(32)10-20(17)37-29(31)42)24(15-6-5-7-18(33)25(15)35)26(38-23)27(39)36-21-12-19(34)16(28(40)41)11-22(21)43-4/h5-12,23-24,26,38H,13H2,1-4H3,(H,36,39)(H,37,42)(H,40,41)/t23-,24-,26+,31?/m1/s1.

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

4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 632.49 g/mol, XLogP of 6.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 66624985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).