(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C29H35Cl2F2N3O4 — CID 25053949

About (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 25053949) has the molecular formula C29H35Cl2F2N3O4 and a molecular weight of 598.52 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 25053949
• Molecular Formula: C29H35Cl2F2N3O4
• Molecular Weight: 598.52 g/mol
• Exact Mass: 597.20
• IUPAC Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C29H35Cl2F2N3O4/c1-28(2,3)13-22-29(17-11-20(32)19(31)12-21(17)35-27(29)40)23(16-8-6-9-18(30)24(16)33)25(36-22)26(39)34-10-5-4-7-15(38)14-37/h6,8-9,11-12,15,22-23,25,36-38H,4-5,7,10,13-14H2,1-3H3,(H,34,39)(H,35,40)/t15-,22-,23+,25-,29+/m1/s1
• InChIKey: LMLKQZPKCGCTTG-GWVAYAJGSA-N
• XLogP: 4.66
• TPSA: 110.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 25053949) is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.

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

The InChIKey is LMLKQZPKCGCTTG-GWVAYAJGSA-N. The full InChI is InChI=1S/C29H35Cl2F2N3O4/c1-28(2,3)13-22-29(17-11-20(32)19(31)12-21(17)35-27(29)40)23(16-8-6-9-18(30)24(16)33)25(36-22)26(39)34-10-5-4-7-15(38)14-37/h6,8-9,11-12,15,22-23,25,36-38H,4-5,7,10,13-14H2,1-3H3,(H,34,39)(H,35,40)/t15-,22-,23+,25-,29+/m1/s1.

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

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 598.52 g/mol, XLogP of 4.66, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 25053949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).