(1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C26H26FN3O4 — CID 51523516

About (1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 51523516) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 51523516
• Molecular Formula: C26H26FN3O4
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.19
• IUPAC Name: (1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: O=C1[C@H]2[C@@H](C(=O)N1C1CCCCC1)[C@@]1(N[C@@H]2Cc2ccc(O)cc2)C(=O)Nc2ccc(F)cc21
• InChI: InChI=1S/C26H26FN3O4/c27-15-8-11-19-18(13-15)26(25(34)28-19)22-21(20(29-26)12-14-6-9-17(31)10-7-14)23(32)30(24(22)33)16-4-2-1-3-5-16/h6-11,13,16,20-22,29,31H,1-5,12H2,(H,28,34)/t20-,21-,22+,26-/m1/s1
• InChIKey: JLCKGBJATVXWHP-ZUVQJFRASA-N
• XLogP: 2.83
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	2.83
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 (1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 51523516) is (1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

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

The canonical SMILES for (1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1[C@H]2[C@@H](C(=O)N1C1CCCCC1)[C@@]1(N[C@@H]2Cc2ccc(O)cc2)C(=O)Nc2ccc(F)cc21.

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

The InChIKey is JLCKGBJATVXWHP-ZUVQJFRASA-N. The full InChI is InChI=1S/C26H26FN3O4/c27-15-8-11-19-18(13-15)26(25(34)28-19)22-21(20(29-26)12-14-6-9-17(31)10-7-14)23(32)30(24(22)33)16-4-2-1-3-5-16/h6-11,13,16,20-22,29,31H,1-5,12H2,(H,28,34)/t20-,21-,22+,26-/m1/s1.

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

(1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 463.51 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 51523516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).