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

C33H36F6N4O5 — CID 87331257

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

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate (PubChem CID 87331257) has the molecular formula C33H36F6N4O5 and a molecular weight of 682.66 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate
• PubChem CID: 87331257
• Molecular Formula: C33H36F6N4O5
• Molecular Weight: 682.66 g/mol
• Exact Mass: 682.26
• IUPAC Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1[nH]c(-c2cccc(C(F)(F)F)c2)c[nH+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C31H35F3N4O3.C2HF3O2/c1-4-22(39)11-6-5-7-12-27(30-35-18-28(38-30)20-9-8-10-21(15-20)31(32,33)34)37-29(40)17-24-19(2)36-26-14-13-23(41-3)16-25(24)26;3-2(4,5)1(6)7/h8-10,13-16,18,27,36H,4-7,11-12,17H2,1-3H3,(H,35,38)(H,37,40);(H,6,7)/t27-;/m0./s1
• InChIKey: JOPMSHQNIDRLEC-YCBFMBTMSA-N
• XLogP: 5.94
• TPSA: 141.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate?

The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate (CID 87331257) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate.

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

The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1[nH]c(-c2cccc(C(F)(F)F)c2)c[nH+]1.O=C([O-])C(F)(F)F.

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

The InChIKey is JOPMSHQNIDRLEC-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H35F3N4O3.C2HF3O2/c1-4-22(39)11-6-5-7-12-27(30-35-18-28(38-30)20-9-8-10-21(15-20)31(32,33)34)37-29(40)17-24-19(2)36-26-14-13-23(41-3)16-25(24)26;3-2(4,5)1(6)7/h8-10,13-16,18,27,36H,4-7,11-12,17H2,1-3H3,(H,35,38)(H,37,40);(H,6,7)/t27-;/m0./s1.

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

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate has a molecular weight of 682.66 g/mol, XLogP of 5.94, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-3-ium-2-yl]nonyl]acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).