(1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C25H24BrN3O6 — CID 98168755

About (1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98168755) has the molecular formula C25H24BrN3O6 and a molecular weight of 542.39 g/mol. Its IUPAC name is (1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]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)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 98168755
• Molecular Formula: C25H24BrN3O6
• Molecular Weight: 542.39 g/mol
• Exact Mass: 541.08
• IUPAC Name: (1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]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](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1
• InChI: InChI=1S/C25H24BrN3O6/c26-13-4-5-16-15(10-13)25(24(34)27-16)21-20(17(28-25)8-12-3-6-18(30)19(31)9-12)22(32)29(23(21)33)11-14-2-1-7-35-14/h3-6,9-10,14,17,20-21,28,30-31H,1-2,7-8,11H2,(H,27,34)/t14-,17-,20-,21-,25-/m0/s1
• InChIKey: JVAFDVXUNQGRSG-SZZUDDCESA-N
• XLogP: 2.00
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.39
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]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)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98168755) is (1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]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 (1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]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)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]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](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1.

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

The InChIKey is JVAFDVXUNQGRSG-SZZUDDCESA-N. The full InChI is InChI=1S/C25H24BrN3O6/c26-13-4-5-16-15(10-13)25(24(34)27-16)21-20(17(28-25)8-12-3-6-18(30)19(31)9-12)22(32)29(23(21)33)11-14-2-1-7-35-14/h3-6,9-10,14,17,20-21,28,30-31H,1-2,7-8,11H2,(H,27,34)/t14-,17-,20-,21-,25-/m0/s1.

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

(1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 542.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98168755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).