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

C31H26ClN3O6 — CID 3827803

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

1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3827803) has the molecular formula C31H26ClN3O6 and a molecular weight of 572.02 g/mol. Its IUPAC name is 1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3827803
• Molecular Formula: C31H26ClN3O6
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.15
• IUPAC Name: 1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC(=O)Oc1ccc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C23)cc1
• InChI: InChI=1S/C31H26ClN3O6/c1-16-7-10-20(13-23(16)32)35-28(37)25-26(29(35)38)31(30(39)40,14-19-15-33-24-6-4-3-5-22(19)24)34-27(25)18-8-11-21(12-9-18)41-17(2)36/h3-13,15,25-27,33-34H,14H2,1-2H3,(H,39,40)
• InChIKey: NEOYNIKHHYVHKB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3827803) is 1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-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 1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)Oc1ccc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C23)cc1.

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

The InChIKey is NEOYNIKHHYVHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O6/c1-16-7-10-20(13-23(16)32)35-28(37)25-26(29(35)38)31(30(39)40,14-19-15-33-24-6-4-3-5-22(19)24)34-27(25)18-8-11-21(12-9-18)41-17(2)36/h3-13,15,25-27,33-34H,14H2,1-2H3,(H,39,40).

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

1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-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 572.02 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-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 3827803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).