(1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C22H21N3O5 — CID 163073678

About (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 163073678) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 163073678
• Molecular Formula: C22H21N3O5
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.15
• IUPAC Name: (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@@H]([C@@H](C)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C22H21N3O5/c1-11(26)18-16-17(22(24-18)14-5-3-4-6-15(14)23-21(22)29)20(28)25(19(16)27)12-7-9-13(30-2)10-8-12/h3-11,16-18,24,26H,1-2H3,(H,23,29)/t11-,16-,17+,18-,22+/m1/s1
• InChIKey: JKKMGPVZDDDLSP-FVLTVDRCSA-N
• XLogP: 1.00
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 163073678) is (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccc(N2C(=O)[C@H]3[C@@H]([C@@H](C)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1.

What is the InChIKey of (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is JKKMGPVZDDDLSP-FVLTVDRCSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-11(26)18-16-17(22(24-18)14-5-3-4-6-15(14)23-21(22)29)20(28)25(19(16)27)12-7-9-13(30-2)10-8-12/h3-11,16-18,24,26H,1-2H3,(H,23,29)/t11-,16-,17+,18-,22+/m1/s1.

What are the key properties of (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 407.43 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 163073678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).