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

C29H21N5O6 — CID 4678203

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

1-(4-cyanophenyl)-3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4678203) has the molecular formula C29H21N5O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-cyanophenyl)-3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 4678203
• Molecular Formula: C29H21N5O6
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.15
• IUPAC Name: 1-(4-cyanophenyl)-3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: N#Cc1ccc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc1
• InChI: InChI=1S/C29H21N5O6/c30-14-16-8-10-17(11-9-16)25-23-24(27(36)33(26(23)35)19-4-3-5-20(12-19)34(39)40)29(32-25,28(37)38)13-18-15-31-22-7-2-1-6-21(18)22/h1-12,15,23-25,31-32H,13H2,(H,37,38)
• InChIKey: UQYWTOSUNLRXPL-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 169.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-cyanophenyl)-3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4678203) is 1-(4-cyanophenyl)-3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(4-cyanophenyl)-3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is N#Cc1ccc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc1.

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

The InChIKey is UQYWTOSUNLRXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O6/c30-14-16-8-10-17(11-9-16)25-23-24(27(36)33(26(23)35)19-4-3-5-20(12-19)34(39)40)29(32-25,28(37)38)13-18-15-31-22-7-2-1-6-21(18)22/h1-12,15,23-25,31-32H,13H2,(H,37,38).

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

1-(4-cyanophenyl)-3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 535.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyanophenyl)-3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4678203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).