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

C34H31N3O3S — CID 124783759

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

(1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 124783759) has the molecular formula C34H31N3O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 124783759
• Molecular Formula: C34H31N3O3S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.21
• IUPAC Name: (1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: CSCC[C@@H]1N[C@]2(C(=O)N(Cc3cccc4ccccc34)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C34H31N3O3S/c1-41-19-18-27-29-30(32(39)37(31(29)38)20-22-10-3-2-4-11-22)34(35-27)26-16-7-8-17-28(26)36(33(34)40)21-24-14-9-13-23-12-5-6-15-25(23)24/h2-17,27,29-30,35H,18-21H2,1H3/t27-,29-,30+,34-/m0/s1
• InChIKey: SZPXDUXKOUOUOC-FOPHHFTASA-N
• XLogP: 5.11
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 (1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 124783759) is (1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is CSCC[C@@H]1N[C@]2(C(=O)N(Cc3cccc4ccccc34)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12.

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

The InChIKey is SZPXDUXKOUOUOC-FOPHHFTASA-N. The full InChI is InChI=1S/C34H31N3O3S/c1-41-19-18-27-29-30(32(39)37(31(29)38)20-22-10-3-2-4-11-22)34(35-27)26-16-7-8-17-28(26)36(33(34)40)21-24-14-9-13-23-12-5-6-15-25(23)24/h2-17,27,29-30,35H,18-21H2,1H3/t27-,29-,30+,34-/m0/s1.

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

(1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 561.71 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 124783759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).