2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid

C21H19N5O3 — CID 139605230

About 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid

2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid (PubChem CID 139605230) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid
• PubChem CID: 139605230
• Molecular Formula: C21H19N5O3
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.15
• IUPAC Name: 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid
• SMILES: [H]/N=C(\N)c1ccc2[nH]c(CC(C(=O)O)c3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
• InChI: InChI=1S/C21H19N5O3/c22-19(23)10-1-3-16-12(5-10)7-14(26-16)9-15(21(27)28)18-8-13-6-11(20(24)25)2-4-17(13)29-18/h1-8,15,26H,9H2,(H3,22,23)(H3,24,25)(H,27,28)
• InChIKey: BVLZRDLTJASGNG-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 165.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid?

The IUPAC name of 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid (CID 139605230) is 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid.

What is the SMILES notation for 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid?

The canonical SMILES for 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid is [H]/N=C(\N)c1ccc2[nH]c(CC(C(=O)O)c3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1.

What is the InChIKey of 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid?

The InChIKey is BVLZRDLTJASGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c22-19(23)10-1-3-16-12(5-10)7-14(26-16)9-15(21(27)28)18-8-13-6-11(20(24)25)2-4-17(13)29-18/h1-8,15,26H,9H2,(H3,22,23)(H3,24,25)(H,27,28).

What are the key properties of 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid?

2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid has a molecular weight of 389.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 139605230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).