(2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C31H39BrClN3O3 — CID 149330496

About (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 149330496) has the molecular formula C31H39BrClN3O3 and a molecular weight of 617.03 g/mol. Its IUPAC name is (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
• PubChem CID: 149330496
• Molecular Formula: C31H39BrClN3O3
• Molecular Weight: 617.03 g/mol
• Exact Mass: 615.19
• IUPAC Name: (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)CCCCN2CCOCC2)[C@H](c2cccc(Br)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C31H39BrClN3O3/c1-30(2,3)19-26-31(23-11-10-22(33)18-24(23)34-29(31)38)27(20-7-6-8-21(32)17-20)28(35-26)25(37)9-4-5-12-36-13-15-39-16-14-36/h6-8,10-11,17-18,26-28,35H,4-5,9,12-16,19H2,1-3H3,(H,34,38)/t26-,27+,28+,31+/m1/s1
• InChIKey: YCFGVBWVXJORHQ-LCUIVBHPSA-N
• XLogP: 5.92
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The IUPAC name of (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 149330496) is (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

What is the SMILES notation for (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The canonical SMILES for (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is CC(C)(C)C[C@H]1N[C@@H](C(=O)CCCCN2CCOCC2)[C@H](c2cccc(Br)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The InChIKey is YCFGVBWVXJORHQ-LCUIVBHPSA-N. The full InChI is InChI=1S/C31H39BrClN3O3/c1-30(2,3)19-26-31(23-11-10-22(33)18-24(23)34-29(31)38)27(20-7-6-8-21(32)17-20)28(35-26)25(37)9-4-5-12-36-13-15-39-16-14-36/h6-8,10-11,17-18,26-28,35H,4-5,9,12-16,19H2,1-3H3,(H,34,38)/t26-,27+,28+,31+/m1/s1.

What are the key properties of (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

(2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 617.03 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 149330496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).