1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C29H21F3N4O3 — CID 4887687

About 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4887687) has the molecular formula C29H21F3N4O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 4887687
• Molecular Formula: C29H21F3N4O3
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: O=C1C2C(Cc3c[nH]c4ccccc34)NC3(C(=O)Nc4ccccc43)C2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H21F3N4O3/c30-29(31,32)16-6-5-7-17(13-16)36-25(37)23-22(12-15-14-33-20-10-3-1-8-18(15)20)35-28(24(23)26(36)38)19-9-2-4-11-21(19)34-27(28)39/h1-11,13-14,22-24,33,35H,12H2,(H,34,39)
• InChIKey: AXXRNXZNHIKZKT-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	4.35
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 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4887687) is 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1C2C(Cc3c[nH]c4ccccc34)NC3(C(=O)Nc4ccccc43)C2C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is AXXRNXZNHIKZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O3/c30-29(31,32)16-6-5-7-17(13-16)36-25(37)23-22(12-15-14-33-20-10-3-1-8-18(15)20)35-28(24(23)26(36)38)19-9-2-4-11-21(19)34-27(28)39/h1-11,13-14,22-24,33,35H,12H2,(H,34,39).

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

1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 530.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4887687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).