5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C22H29N3O3S — CID 4897186

About 5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4897186) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: 5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 4897186
• Molecular Formula: C22H29N3O3S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.19
• IUPAC Name: 5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: CCCCN1C(=O)C2C(CCSC)NC3(C(=O)Nc4ccc(CC)cc43)C2C1=O
• InChI: InChI=1S/C22H29N3O3S/c1-4-6-10-25-19(26)17-16(9-11-29-3)24-22(18(17)20(25)27)14-12-13(5-2)7-8-15(14)23-21(22)28/h7-8,12,16-18,24H,4-6,9-11H2,1-3H3,(H,23,28)
• InChIKey: DQWZXWGQBYLIAS-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4897186) is 5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)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-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for 5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCCCN1C(=O)C2C(CCSC)NC3(C(=O)Nc4ccc(CC)cc43)C2C1=O.

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

The InChIKey is DQWZXWGQBYLIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-4-6-10-25-19(26)17-16(9-11-29-3)24-22(18(17)20(25)27)14-12-13(5-2)7-8-15(14)23-21(22)28/h7-8,12,16-18,24H,4-6,9-11H2,1-3H3,(H,23,28).

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

5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 415.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-5'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4897186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).