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

C30H22FN3O4 — CID 40991271

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

(1R,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 40991271) has the molecular formula C30H22FN3O4 and a molecular weight of 507.52 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[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'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 40991271
• Molecular Formula: C30H22FN3O4
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.16
• IUPAC Name: (1R,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[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)N1c1ccc3ccccc3c1)[C@@]1(N[C@@H]2Cc2ccc(O)cc2)C(=O)Nc2ccc(F)cc21
• InChI: InChI=1S/C30H22FN3O4/c31-19-8-12-23-22(15-19)30(29(38)32-23)26-25(24(33-30)13-16-5-10-21(35)11-6-16)27(36)34(28(26)37)20-9-7-17-3-1-2-4-18(17)14-20/h1-12,14-15,24-26,33,35H,13H2,(H,32,38)/t24-,25-,26+,30-/m1/s1
• InChIKey: HOTNDFCDXYFCRR-CPBHOCDRSA-N
• XLogP: 3.85
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	3.85
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'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[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'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 40991271) is (1R,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[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'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[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'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[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)N1c1ccc3ccccc3c1)[C@@]1(N[C@@H]2Cc2ccc(O)cc2)C(=O)Nc2ccc(F)cc21.

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

The InChIKey is HOTNDFCDXYFCRR-CPBHOCDRSA-N. The full InChI is InChI=1S/C30H22FN3O4/c31-19-8-12-23-22(15-19)30(29(38)32-23)26-25(24(33-30)13-16-5-10-21(35)11-6-16)27(36)34(28(26)37)20-9-7-17-3-1-2-4-18(17)14-20/h1-12,14-15,24-26,33,35H,13H2,(H,32,38)/t24-,25-,26+,30-/m1/s1.

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

(1R,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 507.52 g/mol, XLogP of 3.85, 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'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 40991271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).