(2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C26H28Cl2F2N4O2 — CID 118680387

About (2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 118680387) has the molecular formula C26H28Cl2F2N4O2 and a molecular weight of 537.44 g/mol. Its IUPAC name is (2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 118680387
• Molecular Formula: C26H28Cl2F2N4O2
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.16
• IUPAC Name: (2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: O=C(NCCCCN1CCCC1)[C@@H]1NC[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C26H28Cl2F2N4O2/c27-17-7-5-6-15(22(17)30)21-23(24(35)31-8-1-2-9-34-10-3-4-11-34)32-14-26(21)16-12-19(29)18(28)13-20(16)33-25(26)36/h5-7,12-13,21,23,32H,1-4,8-11,14H2,(H,31,35)(H,33,36)/t21-,23+,26+/m0/s1
• InChIKey: KMZKGSYLPLSIOP-POGFHVCPSA-N
• XLogP: 4.21
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 118680387) is (2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is O=C(NCCCCN1CCCC1)[C@@H]1NC[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1F.

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

The InChIKey is KMZKGSYLPLSIOP-POGFHVCPSA-N. The full InChI is InChI=1S/C26H28Cl2F2N4O2/c27-17-7-5-6-15(22(17)30)21-23(24(35)31-8-1-2-9-34-10-3-4-11-34)32-14-26(21)16-12-19(29)18(28)13-20(16)33-25(26)36/h5-7,12-13,21,23,32H,1-4,8-11,14H2,(H,31,35)(H,33,36)/t21-,23+,26+/m0/s1.

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

(2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 537.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 118680387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).