2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

C19H21BrN4O4 — CID 29036109

About 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 29036109) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 29036109
• Molecular Formula: C19H21BrN4O4
• Molecular Weight: 449.31 g/mol
• Exact Mass: 448.07
• IUPAC Name: 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• SMILES: CC(C)(C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O
• InChI: InChI=1S/C19H21BrN4O4/c1-18(2,3)24-15(26)13-11(7-12(21)25)23-19(14(13)16(24)27)9-6-8(20)4-5-10(9)22-17(19)28/h4-6,11,13-14,23H,7H2,1-3H3,(H2,21,25)(H,22,28)/t11-,13+,14-,19+/m0/s1
• InChIKey: CVXVPBYFEXYYOY-GNEJLTCGSA-N
• XLogP: 0.84
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.31
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
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-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The IUPAC name of 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 29036109) is 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

What is the SMILES notation for 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The canonical SMILES for 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is CC(C)(C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O.

What is the InChIKey of 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The InChIKey is CVXVPBYFEXYYOY-GNEJLTCGSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c1-18(2,3)24-15(26)13-11(7-12(21)25)23-19(14(13)16(24)27)9-6-8(20)4-5-10(9)22-17(19)28/h4-6,11,13-14,23H,7H2,1-3H3,(H2,21,25)(H,22,28)/t11-,13+,14-,19+/m0/s1.

What are the key properties of 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide has a molecular weight of 449.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is sourced from PubChem (CID 29036109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).