2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide

C29H25BrN4O4 — CID 98418550

About 2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide

2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide (PubChem CID 98418550) has the molecular formula C29H25BrN4O4 and a molecular weight of 573.45 g/mol. Its IUPAC name is 2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 98418550
• Molecular Formula: C29H25BrN4O4
• Molecular Weight: 573.45 g/mol
• Exact Mass: 572.11
• IUPAC Name: 2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](C)[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)c3ccccc32)cc1
• InChI: InChI=1S/C29H25BrN4O4/c1-16-7-11-19(12-8-16)31-23(35)15-33-22-6-4-3-5-21(22)29(28(33)38)25-24(17(2)32-29)26(36)34(27(25)37)20-13-9-18(30)10-14-20/h3-14,17,24-25,32H,15H2,1-2H3,(H,31,35)/t17-,24-,25-,29+/m1/s1
• InChIKey: SHKVOZPHCCIAOL-WEJKSFJSSA-N
• XLogP: 3.74
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.45
LogP ≤ 5	3.74
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 2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide (CID 98418550) is 2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](C)[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)c3ccccc32)cc1.

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

The InChIKey is SHKVOZPHCCIAOL-WEJKSFJSSA-N. The full InChI is InChI=1S/C29H25BrN4O4/c1-16-7-11-19(12-8-16)31-23(35)15-33-22-6-4-3-5-21(22)29(28(33)38)25-24(17(2)32-29)26(36)34(27(25)37)20-13-9-18(30)10-14-20/h3-14,17,24-25,32H,15H2,1-2H3,(H,31,35)/t17-,24-,25-,29+/m1/s1.

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

2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 573.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 98418550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).