2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide

C30H26ClN5O5 — CID 98398163

About 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide

2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide (PubChem CID 98398163) has the molecular formula C30H26ClN5O5 and a molecular weight of 572.02 g/mol. Its IUPAC name is 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide
• PubChem CID: 98398163
• Molecular Formula: C30H26ClN5O5
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C30H26ClN5O5/c1-16(37)33-18-10-12-19(13-11-18)36-27(39)25-22(14-24(32)38)34-30(26(25)28(36)40)20-7-3-5-9-23(20)35(29(30)41)15-17-6-2-4-8-21(17)31/h2-13,22,25-26,34H,14-15H2,1H3,(H2,32,38)(H,33,37)/t22-,25+,26+,30+/m0/s1
• InChIKey: ZALQIYJYTUALPI-HVSOMOSWSA-N
• XLogP: 2.69
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide?

The IUPAC name of 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide (CID 98398163) is 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide.

What is the SMILES notation for 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide?

The canonical SMILES for 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide is CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@H]3C2=O)cc1.

What is the InChIKey of 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide?

The InChIKey is ZALQIYJYTUALPI-HVSOMOSWSA-N. The full InChI is InChI=1S/C30H26ClN5O5/c1-16(37)33-18-10-12-19(13-11-18)36-27(39)25-22(14-24(32)38)34-30(26(25)28(36)40)20-7-3-5-9-23(20)35(29(30)41)15-17-6-2-4-8-21(17)31/h2-13,22,25-26,34H,14-15H2,1H3,(H2,32,38)(H,33,37)/t22-,25+,26+,30+/m0/s1.

What are the key properties of 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide?

2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide has a molecular weight of 572.02 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide is sourced from PubChem (CID 98398163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).