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

C27H26F3N3O4 — CID 3282945

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

5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3282945) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3282945
• Molecular Formula: C27H26F3N3O4
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.19
• IUPAC Name: 5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCCN1C(=O)C2C(c3cccc(C(F)(F)F)c3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
• InChI: InChI=1S/C27H26F3N3O4/c1-2-3-11-33-23(34)20-21(24(33)35)26(25(36)37,13-16-14-31-19-10-5-4-9-18(16)19)32-22(20)15-7-6-8-17(12-15)27(28,29)30/h4-10,12,14,20-22,31-32H,2-3,11,13H2,1H3,(H,36,37)
• InChIKey: VJDCADADHOWJHH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 102.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.30
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 5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3282945) is 5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3cccc(C(F)(F)F)c3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O.

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

The InChIKey is VJDCADADHOWJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-2-3-11-33-23(34)20-21(24(33)35)26(25(36)37,13-16-14-31-19-10-5-4-9-18(16)19)32-22(20)15-7-6-8-17(12-15)27(28,29)30/h4-10,12,14,20-22,31-32H,2-3,11,13H2,1H3,(H,36,37).

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

5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 513.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3282945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).