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

C30H25Cl3N4O4 — CID 5155541

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

5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5155541) has the molecular formula C30H25Cl3N4O4 and a molecular weight of 611.91 g/mol. Its IUPAC name is 5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 5155541
• Molecular Formula: C30H25Cl3N4O4
• Molecular Weight: 611.91 g/mol
• Exact Mass: 610.09
• IUPAC Name: 5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3cc(Cl)cc(Cl)c3Cl)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1CCNc1ccccc1
• InChI: InChI=1S/C30H25Cl3N4O4/c31-17-12-20(25(33)21(32)13-17)26-23-24(28(39)37(27(23)38)11-10-34-18-6-2-1-3-7-18)30(36-26,29(40)41)14-16-15-35-22-9-5-4-8-19(16)22/h1-9,12-13,15,23-24,26,34-36H,10-11,14H2,(H,40,41)
• InChIKey: XPLXSOUOFVDBBN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 114.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.91
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5155541) is 5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cc(Cl)cc(Cl)c3Cl)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1CCNc1ccccc1.

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

The InChIKey is XPLXSOUOFVDBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl3N4O4/c31-17-12-20(25(33)21(32)13-17)26-23-24(28(39)37(27(23)38)11-10-34-18-6-2-1-3-7-18)30(36-26,29(40)41)14-16-15-35-22-9-5-4-8-19(16)22/h1-9,12-13,15,23-24,26,34-36H,10-11,14H2,(H,40,41).

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

5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 611.91 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5155541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).