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

C23H28FN5O — CID 110996221

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

N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 110996221) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 110996221
• Molecular Formula: C23H28FN5O
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.23
• IUPAC Name: N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
• SMILES: CCN/C(=N\CCc1c[nH]c2ccccc12)NCCNC(=O)Cc1ccc(F)cc1
• InChI: InChI=1S/C23H28FN5O/c1-2-25-23(27-12-11-18-16-29-21-6-4-3-5-20(18)21)28-14-13-26-22(30)15-17-7-9-19(24)10-8-17/h3-10,16,29H,2,11-15H2,1H3,(H,26,30)(H2,25,27,28)
• InChIKey: LHAQYKNAKBIIQW-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 81.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (CID 110996221) is N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is CCN/C(=N\CCc1c[nH]c2ccccc12)NCCNC(=O)Cc1ccc(F)cc1.

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

The InChIKey is LHAQYKNAKBIIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-2-25-23(27-12-11-18-16-29-21-6-4-3-5-20(18)21)28-14-13-26-22(30)15-17-7-9-19(24)10-8-17/h3-10,16,29H,2,11-15H2,1H3,(H,26,30)(H2,25,27,28).

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

N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 409.51 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 110996221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).