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

C32H29N3O6 — CID 3821992

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

5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3821992) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3821992
• Molecular Formula: C32H29N3O6
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.21
• IUPAC Name: 5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1ccc(N2C(=O)C3C(c4ccc(C(=O)OC)cc4)NC(Cc4c[nH]c5ccccc45)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C32H29N3O6/c1-3-18-8-14-22(15-9-18)35-28(36)25-26(29(35)37)32(31(39)40,16-21-17-33-24-7-5-4-6-23(21)24)34-27(25)19-10-12-20(13-11-19)30(38)41-2/h4-15,17,25-27,33-34H,3,16H2,1-2H3,(H,39,40)
• InChIKey: PUNCMQFVBFFFNG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3821992) is 5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4ccc(C(=O)OC)cc4)NC(Cc4c[nH]c5ccccc45)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is PUNCMQFVBFFFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6/c1-3-18-8-14-22(15-9-18)35-28(36)25-26(29(35)37)32(31(39)40,16-21-17-33-24-7-5-4-6-23(21)24)34-27(25)19-10-12-20(13-11-19)30(38)41-2/h4-15,17,25-27,33-34H,3,16H2,1-2H3,(H,39,40).

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

5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 551.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3821992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).