5-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C23H29N3O3S — CID 4836515

About 5-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

5-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4836515) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-cyclopentyl-7'-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-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 4836515
• Molecular Formula: C23H29N3O3S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.19
• IUPAC Name: 5-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: CCc1cccc2c1NC(=O)C21NC(CCSC)C2C(=O)N(C3CCCC3)C(=O)C21
• InChI: InChI=1S/C23H29N3O3S/c1-3-13-7-6-10-15-19(13)24-22(29)23(15)18-17(16(25-23)11-12-30-2)20(27)26(21(18)28)14-8-4-5-9-14/h6-7,10,14,16-18,25H,3-5,8-9,11-12H2,1-2H3,(H,24,29)
• InChIKey: NIYSKYYDTNLVOT-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	2.67
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-cyclopentyl-7'-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-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4836515) is 5-cyclopentyl-7'-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-cyclopentyl-7'-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-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCc1cccc2c1NC(=O)C21NC(CCSC)C2C(=O)N(C3CCCC3)C(=O)C21.

What is the InChIKey of 5-cyclopentyl-7'-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 NIYSKYYDTNLVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-3-13-7-6-10-15-19(13)24-22(29)23(15)18-17(16(25-23)11-12-30-2)20(27)26(21(18)28)14-8-4-5-9-14/h6-7,10,14,16-18,25H,3-5,8-9,11-12H2,1-2H3,(H,24,29).

What are the key properties of 5-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

5-cyclopentyl-7'-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 427.57 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopentyl-7'-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 4836515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).