1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

C39H44Cl2FN3O10 — CID 139305613

About 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (PubChem CID 139305613) has the molecular formula C39H44Cl2FN3O10 and a molecular weight of 804.70 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 139305613
• Molecular Formula: C39H44Cl2FN3O10
• Molecular Weight: 804.70 g/mol
• Exact Mass: 803.24
• IUPAC Name: 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
• SMILES: COCCOCCOC(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)C3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)c(OC)c1
• InChI: InChI=1S/C39H44Cl2FN3O10/c1-21(55-37(49)53-15-14-52-13-12-50-5)54-35(47)23-10-11-28(30(17-23)51-6)43-34(46)33-32(22-8-7-9-24(40)16-22)39(31(45-33)20-38(2,3)4)25-18-27(42)26(41)19-29(25)44-36(39)48/h7-11,16-19,21,31-33,45H,12-15,20H2,1-6H3,(H,43,46)(H,44,48)/t21?,31-,32-,33+,39?/m0/s1
• InChIKey: GCQORZHTLMNXJN-GMVWCYBMSA-N
• XLogP: 6.85
• TPSA: 159.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.70
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (CID 139305613) is 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is COCCOCCOC(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)C3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)c(OC)c1.

What is the InChIKey of 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is GCQORZHTLMNXJN-GMVWCYBMSA-N. The full InChI is InChI=1S/C39H44Cl2FN3O10/c1-21(55-37(49)53-15-14-52-13-12-50-5)54-35(47)23-10-11-28(30(17-23)51-6)43-34(46)33-32(22-8-7-9-24(40)16-22)39(31(45-33)20-38(2,3)4)25-18-27(42)26(41)19-29(25)44-36(39)48/h7-11,16-19,21,31-33,45H,12-15,20H2,1-6H3,(H,43,46)(H,44,48)/t21?,31-,32-,33+,39?/m0/s1.

What are the key properties of 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 804.70 g/mol, XLogP of 6.85, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxyethoxy)ethoxycarbonyloxy]ethyl 4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 139305613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).