2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid

C33H39F3N4O4 — CID 171928550

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

2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 171928550) has the molecular formula C33H39F3N4O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is 2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171928550
• Molecular Formula: C33H39F3N4O4
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.29
• IUPAC Name: 2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1c(CC)[nH]c2ccc(C)cc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H38N4O2.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)19-25-24-18-21(3)16-17-27(24)33-26(25)5-2;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: SAFISZXKLVLNGU-JCOPYZAKSA-N
• XLogP: 7.39
• TPSA: 127.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid (CID 171928550) is 2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(CC)[nH]c2ccc(C)cc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.

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

The InChIKey is SAFISZXKLVLNGU-JCOPYZAKSA-N. The full InChI is InChI=1S/C31H38N4O2.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)19-25-24-18-21(3)16-17-27(24)33-26(25)5-2;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-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid?

2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 612.69 g/mol, XLogP of 7.39, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).