(3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C22H17ClFN3O3 — CID 51555673

About (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 51555673) has the molecular formula C22H17ClFN3O3 and a molecular weight of 425.85 g/mol. Its IUPAC name is (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

• Compound Name: (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 51555673
• Molecular Formula: C22H17ClFN3O3
• Molecular Weight: 425.85 g/mol
• Exact Mass: 425.09
• IUPAC Name: (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1F)[C@@]1(C(=O)Nc3c(Cl)cccc31)N1CCC[C@@H]21
• InChI: InChI=1S/C22H17ClFN3O3/c23-12-6-3-5-11-18(12)25-21(30)22(11)17-16(15-9-4-10-26(15)22)19(28)27(20(17)29)14-8-2-1-7-13(14)24/h1-3,5-8,15-17H,4,9-10H2,(H,25,30)/t15-,16+,17-,22-/m0/s1
• InChIKey: JKBMCKGAWQMYHU-GEYWLOKFSA-N
• XLogP: 2.91
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.85
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The IUPAC name of (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 51555673) is (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

What is the SMILES notation for (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The canonical SMILES for (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1F)[C@@]1(C(=O)Nc3c(Cl)cccc31)N1CCC[C@@H]21.

What is the InChIKey of (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The InChIKey is JKBMCKGAWQMYHU-GEYWLOKFSA-N. The full InChI is InChI=1S/C22H17ClFN3O3/c23-12-6-3-5-11-18(12)25-21(30)22(11)17-16(15-9-4-10-26(15)22)19(28)27(20(17)29)14-8-2-1-7-13(14)24/h1-3,5-8,15-17H,4,9-10H2,(H,25,30)/t15-,16+,17-,22-/m0/s1.

What are the key properties of (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

(3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 425.85 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 51555673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).