3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C26H20F3N3O5 — CID 3396214

About 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3396214) has the molecular formula C26H20F3N3O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3396214
• Molecular Formula: C26H20F3N3O5
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.14
• IUPAC Name: 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: C#CCN1C(=O)C2C(c3cccc(OC(F)(F)F)c3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
• InChI: InChI=1S/C26H20F3N3O5/c1-2-10-32-22(33)19-20(23(32)34)25(24(35)36,12-15-13-30-18-9-4-3-8-17(15)18)31-21(19)14-6-5-7-16(11-14)37-26(27,28)29/h1,3-9,11,13,19-21,30-31H,10,12H2,(H,35,36)
• InChIKey: GQQGPKDQULCOTO-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 111.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3396214) is 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C#CCN1C(=O)C2C(c3cccc(OC(F)(F)F)c3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O.

What is the InChIKey of 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is GQQGPKDQULCOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O5/c1-2-10-32-22(33)19-20(23(32)34)25(24(35)36,12-15-13-30-18-9-4-3-8-17(15)18)31-21(19)14-6-5-7-16(11-14)37-26(27,28)29/h1,3-9,11,13,19-21,30-31H,10,12H2,(H,35,36).

What are the key properties of 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 511.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3396214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).