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

C31H29Cl2N3O3 — CID 124823335

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

(1S,3R,3aS,6aR)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 124823335) has the molecular formula C31H29Cl2N3O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)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'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 124823335
• Molecular Formula: C31H29Cl2N3O3
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.16
• IUPAC Name: (1S,3R,3aS,6aR)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C31H29Cl2N3O3/c1-18(2)14-24-26-27(29(38)36(28(26)37)16-19-8-4-3-5-9-19)31(34-24)21-10-6-7-11-25(21)35(30(31)39)17-20-12-13-22(32)23(33)15-20/h3-13,15,18,24,26-27,34H,14,16-17H2,1-2H3/t24-,26-,27+,31-/m0/s1
• InChIKey: SXAGVEHGYUSQRE-BKZIBCHUSA-N
• XLogP: 5.55
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)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'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 124823335) is (1S,3R,3aS,6aR)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)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'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)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'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12.

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

The InChIKey is SXAGVEHGYUSQRE-BKZIBCHUSA-N. The full InChI is InChI=1S/C31H29Cl2N3O3/c1-18(2)14-24-26-27(29(38)36(28(26)37)16-19-8-4-3-5-9-19)31(34-24)21-10-6-7-11-25(21)35(30(31)39)17-20-12-13-22(32)23(33)15-20/h3-13,15,18,24,26-27,34H,14,16-17H2,1-2H3/t24-,26-,27+,31-/m0/s1.

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

(1S,3R,3aS,6aR)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 562.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aS,6aR)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 124823335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).