5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C19H22FN3O5 — CID 4894041

About 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4894041) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 4894041
• Molecular Formula: C19H22FN3O5
• Molecular Weight: 391.40 g/mol
• Exact Mass: 391.15
• IUPAC Name: 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: COCCCN1C(=O)C2C(C(C)O)NC3(C(=O)Nc4ccc(F)cc43)C2C1=O
• InChI: InChI=1S/C19H22FN3O5/c1-9(24)15-13-14(17(26)23(16(13)25)6-3-7-28-2)19(22-15)11-8-10(20)4-5-12(11)21-18(19)27/h4-5,8-9,13-15,22,24H,3,6-7H2,1-2H3,(H,21,27)
• InChIKey: BGYYNXORXNANIB-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.40
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4894041) is 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COCCCN1C(=O)C2C(C(C)O)NC3(C(=O)Nc4ccc(F)cc43)C2C1=O.

What is the InChIKey of 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is BGYYNXORXNANIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-9(24)15-13-14(17(26)23(16(13)25)6-3-7-28-2)19(22-15)11-8-10(20)4-5-12(11)21-18(19)27/h4-5,8-9,13-15,22,24H,3,6-7H2,1-2H3,(H,21,27).

What are the key properties of 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 391.40 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4894041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).