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

C28H20Cl2N4O3 — CID 98205660

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

(1S,3R,3aR,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98205660) has the molecular formula C28H20Cl2N4O3 and a molecular weight of 531.40 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)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,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 98205660
• Molecular Formula: C28H20Cl2N4O3
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.09
• IUPAC Name: (1S,3R,3aR,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)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](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H20Cl2N4O3/c29-15-10-16(30)12-17(11-15)34-25(35)23-22(9-14-13-31-20-7-3-1-5-18(14)20)33-28(24(23)26(34)36)19-6-2-4-8-21(19)32-27(28)37/h1-8,10-13,22-24,31,33H,9H2,(H,32,37)/t22-,23+,24-,28-/m0/s1
• InChIKey: ALNFNBUSPHKOQL-IMBSWCNGSA-N
• XLogP: 4.64
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)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,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98205660) is (1S,3R,3aR,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)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,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)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,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)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](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1.

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

The InChIKey is ALNFNBUSPHKOQL-IMBSWCNGSA-N. The full InChI is InChI=1S/C28H20Cl2N4O3/c29-15-10-16(30)12-17(11-15)34-25(35)23-22(9-14-13-31-20-7-3-1-5-18(14)20)33-28(24(23)26(34)36)19-6-2-4-8-21(19)32-27(28)37/h1-8,10-13,22-24,31,33H,9H2,(H,32,37)/t22-,23+,24-,28-/m0/s1.

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

(1S,3R,3aR,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 531.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98205660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).