2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

C23H21ClN4O4 — CID 40825722

About 2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 40825722) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 40825722
• Molecular Formula: C23H21ClN4O4
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.13
• IUPAC Name: 2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• SMILES: NC(=O)C[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21
• InChI: InChI=1S/C23H21ClN4O4/c24-14-8-4-7-13-19(14)26-22(32)23(13)18-17(15(27-23)11-16(25)29)20(30)28(21(18)31)10-9-12-5-2-1-3-6-12/h1-8,15,17-18,27H,9-11H2,(H2,25,29)(H,26,32)/t15-,17-,18+,23+/m1/s1
• InChIKey: FOXOTUJWTVHLJC-VGHKVXAASA-N
• XLogP: 1.18
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	1.18
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-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The IUPAC name of 2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 40825722) is 2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

What is the SMILES notation for 2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The canonical SMILES for 2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is NC(=O)C[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21.

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

The InChIKey is FOXOTUJWTVHLJC-VGHKVXAASA-N. The full InChI is InChI=1S/C23H21ClN4O4/c24-14-8-4-7-13-19(14)26-22(32)23(13)18-17(15(27-23)11-16(25)29)20(30)28(21(18)31)10-9-12-5-2-1-3-6-12/h1-8,15,17-18,27H,9-11H2,(H2,25,29)(H,26,32)/t15-,17-,18+,23+/m1/s1.

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

2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide has a molecular weight of 452.90 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is sourced from PubChem (CID 40825722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).