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

C31H39Cl2FN4O2 — CID 52937962

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

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 52937962) has the molecular formula C31H39Cl2FN4O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[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)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 52937962
• Molecular Formula: C31H39Cl2FN4O2
• Molecular Weight: 589.58 g/mol
• Exact Mass: 588.24
• IUPAC Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C31H39Cl2FN4O2/c1-30(2,3)18-24-31(21-12-11-19(32)17-23(21)36-29(31)40)25(20-9-7-10-22(33)26(20)34)27(37-24)28(39)35-13-8-16-38-14-5-4-6-15-38/h7,9-12,17,24-25,27,37H,4-6,8,13-16,18H2,1-3H3,(H,35,39)(H,36,40)/t24-,25+,27-,31+/m1/s1
• InChIKey: CNLUPKVITANMJE-OHMLLRHZSA-N
• XLogP: 5.88
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	5.88
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,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[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)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 52937962) is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[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)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[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)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.

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

The InChIKey is CNLUPKVITANMJE-OHMLLRHZSA-N. The full InChI is InChI=1S/C31H39Cl2FN4O2/c1-30(2,3)18-24-31(21-12-11-19(32)17-23(21)36-29(31)40)25(20-9-7-10-22(33)26(20)34)27(37-24)28(39)35-13-8-16-38-14-5-4-6-15-38/h7,9-12,17,24-25,27,37H,4-6,8,13-16,18H2,1-3H3,(H,35,39)(H,36,40)/t24-,25+,27-,31+/m1/s1.

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

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 589.58 g/mol, XLogP of 5.88, 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,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 52937962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).