4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

C26H25FN4O2 — CID 46283100

About 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 46283100) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
• PubChem CID: 46283100
• Molecular Formula: C26H25FN4O2
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.20
• IUPAC Name: 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
• SMILES: CCOc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccccc2F)cc1
• InChI: InChI=1S/C26H25FN4O2/c1-2-33-20-13-11-18(12-14-20)25(32)31-26(30-24-10-6-4-8-22(24)27)28-16-15-19-17-29-23-9-5-3-7-21(19)23/h3-14,17,29H,2,15-16H2,1H3,(H2,28,30,31,32)
• InChIKey: XZTROISYUPPRHF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 78.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?

The IUPAC name of 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (CID 46283100) is 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

What is the SMILES notation for 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?

The canonical SMILES for 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is CCOc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccccc2F)cc1.

What is the InChIKey of 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?

The InChIKey is XZTROISYUPPRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-2-33-20-13-11-18(12-14-20)25(32)31-26(30-24-10-6-4-8-22(24)27)28-16-15-19-17-29-23-9-5-3-7-21(19)23/h3-14,17,29H,2,15-16H2,1H3,(H2,28,30,31,32).

What are the key properties of 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?

4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 444.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46283100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).