2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide

C27H30N4O4 — CID 42583203

About 2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide

2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide (PubChem CID 42583203) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide
• PubChem CID: 42583203
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21
• InChI: InChI=1S/C27H30N4O4/c1-4-29(5-2)21(32)16-30-20-14-10-9-13-19(20)27(26(30)35)23-22(17(3)28-27)24(33)31(25(23)34)15-18-11-7-6-8-12-18/h6-14,17,22-23,28H,4-5,15-16H2,1-3H3/t17-,22+,23-,27+/m0/s1
• InChIKey: FYPKLJZUFDBZSY-RVMXKSSSSA-N
• XLogP: 1.89
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
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-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide (CID 42583203) is 2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide.

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

The canonical SMILES for 2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21.

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

The InChIKey is FYPKLJZUFDBZSY-RVMXKSSSSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-29(5-2)21(32)16-30-20-14-10-9-13-19(20)27(26(30)35)23-22(17(3)28-27)24(33)31(25(23)34)15-18-11-7-6-8-12-18/h6-14,17,22-23,28H,4-5,15-16H2,1-3H3/t17-,22+,23-,27+/m0/s1.

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

2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide has a molecular weight of 474.56 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide is sourced from PubChem (CID 42583203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).