2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

C26H27ClN4O6 — CID 92506480

About 2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 92506480) has the molecular formula C26H27ClN4O6 and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-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,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 92506480
• Molecular Formula: C26H27ClN4O6
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.16
• IUPAC Name: 2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• SMILES: COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1OC
• InChI: InChI=1S/C26H27ClN4O6/c1-12-8-14(27)10-15-22(12)29-25(35)26(15)21-20(16(30-26)11-19(28)32)23(33)31(24(21)34)7-6-13-4-5-17(36-2)18(9-13)37-3/h4-5,8-10,16,20-21,30H,6-7,11H2,1-3H3,(H2,28,32)(H,29,35)/t16-,20+,21-,26-/m0/s1
• InChIKey: YFTHXKRDOWJZIO-CPVJYWEUSA-N
• XLogP: 1.50
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-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,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 92506480) is 2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-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,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-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,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1OC.

What is the InChIKey of 2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The InChIKey is YFTHXKRDOWJZIO-CPVJYWEUSA-N. The full InChI is InChI=1S/C26H27ClN4O6/c1-12-8-14(27)10-15-22(12)29-25(35)26(15)21-20(16(30-26)11-19(28)32)23(33)31(24(21)34)7-6-13-4-5-17(36-2)18(9-13)37-3/h4-5,8-10,16,20-21,30H,6-7,11H2,1-3H3,(H2,28,32)(H,29,35)/t16-,20+,21-,26-/m0/s1.

What are the key properties of 2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-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 526.98 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-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 92506480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).