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

C32H32Cl2FN3O5 — CID 66624891

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

4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid (PubChem CID 66624891) has the molecular formula C32H32Cl2FN3O5 and a molecular weight of 628.53 g/mol. Its IUPAC name is 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid
• PubChem CID: 66624891
• Molecular Formula: C32H32Cl2FN3O5
• Molecular Weight: 628.53 g/mol
• Exact Mass: 627.17
• IUPAC Name: 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid
• SMILES: CCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C32H32Cl2FN3O5/c1-5-43-23-13-16(29(40)41)9-12-21(23)36-28(39)27-25(18-7-6-8-20(34)26(18)35)32(24(38-27)15-31(2,3)4)19-11-10-17(33)14-22(19)37-30(32)42/h6-14,24-25,27,38H,5,15H2,1-4H3,(H,36,39)(H,37,42)(H,40,41)/t24-,25-,27+,32?/m0/s1
• InChIKey: ORXNMYCESBWQQS-BUVORYGASA-N
• XLogP: 6.62
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid (CID 66624891) is 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid.

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

The canonical SMILES for 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1NC(=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'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid?

The InChIKey is ORXNMYCESBWQQS-BUVORYGASA-N. The full InChI is InChI=1S/C32H32Cl2FN3O5/c1-5-43-23-13-16(29(40)41)9-12-21(23)36-28(39)27-25(18-7-6-8-20(34)26(18)35)32(24(38-27)15-31(2,3)4)19-11-10-17(33)14-22(19)37-30(32)42/h6-14,24-25,27,38H,5,15H2,1-4H3,(H,36,39)(H,37,42)(H,40,41)/t24-,25-,27+,32?/m0/s1.

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

4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid has a molecular weight of 628.53 g/mol, XLogP of 6.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 66624891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).