(1R,3S,3aR,6aS)-5-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C20H24ClN3O3S — CID 11910913

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

(1R,3S,3aR,6aS)-5-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11910913) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-butyl-5'-chloro-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: (1R,3S,3aR,6aS)-5-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 11910913
• Molecular Formula: C20H24ClN3O3S
• Molecular Weight: 421.95 g/mol
• Exact Mass: 421.12
• IUPAC Name: (1R,3S,3aR,6aS)-5-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCSC)C(=O)Nc2ccc(Cl)cc21
• InChI: InChI=1S/C20H24ClN3O3S/c1-3-4-8-24-17(25)15-14(7-9-28-2)23-20(16(15)18(24)26)12-10-11(21)5-6-13(12)22-19(20)27/h5-6,10,14-16,23H,3-4,7-9H2,1-2H3,(H,22,27)/t14-,15-,16+,20-/m1/s1
• InChIKey: FXJBPLPECVDBPF-IHSNIMORSA-N
• XLogP: 2.61
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.95
LogP ≤ 5	2.61
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 (1R,3S,3aR,6aS)-5-butyl-5'-chloro-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 (1R,3S,3aR,6aS)-5-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 11910913) is (1R,3S,3aR,6aS)-5-butyl-5'-chloro-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 (1R,3S,3aR,6aS)-5-butyl-5'-chloro-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 (1R,3S,3aR,6aS)-5-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCSC)C(=O)Nc2ccc(Cl)cc21.

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

The InChIKey is FXJBPLPECVDBPF-IHSNIMORSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-3-4-8-24-17(25)15-14(7-9-28-2)23-20(16(15)18(24)26)12-10-11(21)5-6-13(12)22-19(20)27/h5-6,10,14-16,23H,3-4,7-9H2,1-2H3,(H,22,27)/t14-,15-,16+,20-/m1/s1.

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

(1R,3S,3aR,6aS)-5-butyl-5'-chloro-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 421.95 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aS)-5-butyl-5'-chloro-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 11910913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).