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

C28H22FN3O5 — CID 4906048

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

5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4906048) has the molecular formula C28H22FN3O5 and a molecular weight of 499.50 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 4906048
• Molecular Formula: C28H22FN3O5
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.15
• IUPAC Name: 5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3ccccc3O)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1c1cccc(F)c1
• InChI: InChI=1S/C28H22FN3O5/c29-16-6-5-7-17(12-16)32-25(34)22-23(26(32)35)28(27(36)37,31-24(22)19-9-2-4-11-21(19)33)13-15-14-30-20-10-3-1-8-18(15)20/h1-12,14,22-24,30-31,33H,13H2,(H,36,37)
• InChIKey: UOQWNZQMXPSQNZ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 122.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4906048) is 5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccccc3O)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1c1cccc(F)c1.

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

The InChIKey is UOQWNZQMXPSQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O5/c29-16-6-5-7-17(12-16)32-25(34)22-23(26(32)35)28(27(36)37,31-24(22)19-9-2-4-11-21(19)33)13-15-14-30-20-10-3-1-8-18(15)20/h1-12,14,22-24,30-31,33H,13H2,(H,36,37).

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

5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 499.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4906048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).