2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate

C34H41F3N4O5 — CID 87331302

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate (PubChem CID 87331302) has the molecular formula C34H41F3N4O5 and a molecular weight of 642.72 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate
• PubChem CID: 87331302
• Molecular Formula: C34H41F3N4O5
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.30
• IUPAC Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)CC(C)C)C3=NC=C(c4ccccc4)[NH2+]3)c2c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H40N4O3.C2HF3O2/c1-21(2)17-24(37)13-9-6-10-14-29(32-33-20-30(36-32)23-11-7-5-8-12-23)35-31(38)19-26-22(3)34-28-16-15-25(39-4)18-27(26)28;3-2(4,5)1(6)7/h5,7-8,11-12,15-16,18,20-21,29,34H,6,9-10,13-14,17,19H2,1-4H3,(H,33,36)(H,35,38);(H,6,7)/t29-;/m0./s1
• InChIKey: LTMWFWAITCDTHV-JMAPEOGHSA-N
• XLogP: 4.35
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	4.35
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-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate?

The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate (CID 87331302) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate?

The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)CC(C)C)C3=NC=C(c4ccccc4)[NH2+]3)c2c1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate?

The InChIKey is LTMWFWAITCDTHV-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H40N4O3.C2HF3O2/c1-21(2)17-24(37)13-9-6-10-14-29(32-33-20-30(36-32)23-11-7-5-8-12-23)35-31(38)19-26-22(3)34-28-16-15-25(39-4)18-27(26)28;3-2(4,5)1(6)7/h5,7-8,11-12,15-16,18,20-21,29,34H,6,9-10,13-14,17,19H2,1-4H3,(H,33,36)(H,35,38);(H,6,7)/t29-;/m0./s1.

What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate?

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate has a molecular weight of 642.72 g/mol, XLogP of 4.35, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-9-methyl-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)decyl]acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).