2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate

C33H39F3N4O5 — CID 87331248

About 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate

2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate (PubChem CID 87331248) has the molecular formula C33H39F3N4O5 and a molecular weight of 628.69 g/mol. Its IUPAC name is 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate
• PubChem CID: 87331248
• Molecular Formula: C33H39F3N4O5
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.29
• IUPAC Name: 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate
• SMILES: CCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)CC)C3=NC=C(c4ccccc4)[NH2+]3)c2c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C31H38N4O3.C2HF3O2/c1-4-23(36)14-10-7-11-15-28(31-32-20-29(35-31)22-12-8-6-9-13-22)34-30(37)19-25-21(3)33-27-17-16-24(38-5-2)18-26(25)27;3-2(4,5)1(6)7/h6,8-9,12-13,16-18,20,28,33H,4-5,7,10-11,14-15,19H2,1-3H3,(H,32,35)(H,34,37);(H,6,7)/t28-;/m0./s1
• InChIKey: JAXTXTIPOYBVDH-JCOPYZAKSA-N
• XLogP: 4.10
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate?

The IUPAC name of 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate (CID 87331248) is 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate?

The canonical SMILES for 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate is CCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)CC)C3=NC=C(c4ccccc4)[NH2+]3)c2c1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate?

The InChIKey is JAXTXTIPOYBVDH-JCOPYZAKSA-N. The full InChI is InChI=1S/C31H38N4O3.C2HF3O2/c1-4-23(36)14-10-7-11-15-28(31-32-20-29(35-31)22-12-8-6-9-13-22)34-30(37)19-25-21(3)33-27-17-16-24(38-5-2)18-26(25)27;3-2(4,5)1(6)7/h6,8-9,12-13,16-18,20,28,33H,4-5,7,10-11,14-15,19H2,1-3H3,(H,32,35)(H,34,37);(H,6,7)/t28-;/m0./s1.

What are the key properties of 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate?

2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate has a molecular weight of 628.69 g/mol, XLogP of 4.10, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).