(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C22H21FN3O3+ — CID 7662282

About (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7662282) has the molecular formula C22H21FN3O3+ and a molecular weight of 394.43 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 7662282
• Molecular Formula: C22H21FN3O3+
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.16
• IUPAC Name: (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
• SMILES: CC(C)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21
• InChI: InChI=1S/C22H20FN3O3/c1-11(2)18-16-17(20(28)26(19(16)27)13-9-7-12(23)8-10-13)22(25-18)14-5-3-4-6-15(14)24-21(22)29/h3-11,16-18,25H,1-2H3,(H,24,29)/p+1/t16-,17-,18-,22-/m0/s1
• InChIKey: PHXBWDRUUNFWRZ-ORGXJRBJSA-O
• XLogP: 1.38
• TPSA: 83.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 7662282) is (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is CC(C)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21.

What is the InChIKey of (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is PHXBWDRUUNFWRZ-ORGXJRBJSA-O. The full InChI is InChI=1S/C22H20FN3O3/c1-11(2)18-16-17(20(28)26(19(16)27)13-9-7-12(23)8-10-13)22(25-18)14-5-3-4-6-15(14)24-21(22)29/h3-11,16-18,25H,1-2H3,(H,24,29)/p+1/t16-,17-,18-,22-/m0/s1.

What are the key properties of (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 394.43 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7662282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).