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

C25H25Cl2N3O3S — CID 51538211

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

(1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 51538211) has the molecular formula C25H25Cl2N3O3S and a molecular weight of 518.47 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 51538211
• Molecular Formula: C25H25Cl2N3O3S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 517.10
• IUPAC Name: (1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)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(CCCCl)c3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21
• InChI: InChI=1S/C25H25Cl2N3O3S/c1-34-14-11-18-20-21(23(32)30(22(20)31)16-9-7-15(27)8-10-16)25(28-18)17-5-2-3-6-19(17)29(24(25)33)13-4-12-26/h2-3,5-10,18,20-21,28H,4,11-14H2,1H3/t18-,20-,21+,25+/m1/s1
• InChIKey: ZRAPAYYXMDMJAG-ZHBILRMLSA-N
• XLogP: 4.04
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 51538211) is (1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

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

The canonical SMILES for (1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)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(CCCCl)c3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21.

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

The InChIKey is ZRAPAYYXMDMJAG-ZHBILRMLSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3S/c1-34-14-11-18-20-21(23(32)30(22(20)31)16-9-7-15(27)8-10-16)25(28-18)17-5-2-3-6-19(17)29(24(25)33)13-4-12-26/h2-3,5-10,18,20-21,28H,4,11-14H2,1H3/t18-,20-,21+,25+/m1/s1.

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

(1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 518.47 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 51538211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).