(1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C28H23ClFN3O5 — CID 98193167

About (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98193167) has the molecular formula C28H23ClFN3O5 and a molecular weight of 535.96 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 98193167
• Molecular Formula: C28H23ClFN3O5
• Molecular Weight: 535.96 g/mol
• Exact Mass: 535.13
• IUPAC Name: (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2
• InChI: InChI=1S/C28H23ClFN3O5/c1-13-8-17-24(18(29)9-13)31-27(38)28(17)23-22(19(32-28)10-15-4-7-20(34)21(35)11-15)25(36)33(26(23)37)12-14-2-5-16(30)6-3-14/h2-9,11,19,22-23,32,34-35H,10,12H2,1H3,(H,31,38)/t19-,22+,23-,28+/m0/s1
• InChIKey: ORQUMGLKNGRRGD-ZIIYKKPRSA-N
• XLogP: 3.36
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.96
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98193167) is (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2.

What is the InChIKey of (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is ORQUMGLKNGRRGD-ZIIYKKPRSA-N. The full InChI is InChI=1S/C28H23ClFN3O5/c1-13-8-17-24(18(29)9-13)31-27(38)28(17)23-22(19(32-28)10-15-4-7-20(34)21(35)11-15)25(36)33(26(23)37)12-14-2-5-16(30)6-3-14/h2-9,11,19,22-23,32,34-35H,10,12H2,1H3,(H,31,38)/t19-,22+,23-,28+/m0/s1.

What are the key properties of (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 535.96 g/mol, XLogP of 3.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98193167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).