2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide

C31H35F3N4O3 — CID 87331495

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide (PubChem CID 87331495) has the molecular formula C31H35F3N4O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide
• PubChem CID: 87331495
• Molecular Formula: C31H35F3N4O3
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.27
• IUPAC Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1
• InChI: InChI=1S/C31H35F3N4O3/c1-4-22(39)8-6-5-7-9-27(30-35-18-28(38-30)20-10-12-21(13-11-20)31(32,33)34)37-29(40)17-24-19(2)36-26-15-14-23(41-3)16-25(24)26/h10-16,18,27,36H,4-9,17H2,1-3H3,(H,35,38)(H,37,40)/t27-/m0/s1
• InChIKey: OPXAXJWCWMTRIX-MHZLTWQESA-N
• XLogP: 7.22
• TPSA: 99.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
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-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide?

The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide (CID 87331495) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide.

What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide?

The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1.

What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide?

The InChIKey is OPXAXJWCWMTRIX-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35F3N4O3/c1-4-22(39)8-6-5-7-9-27(30-35-18-28(38-30)20-10-12-21(13-11-20)31(32,33)34)37-29(40)17-24-19(2)36-26-15-14-23(41-3)16-25(24)26/h10-16,18,27,36H,4-9,17H2,1-3H3,(H,35,38)(H,37,40)/t27-/m0/s1.

What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide?

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide has a molecular weight of 568.64 g/mol, XLogP of 7.22, 13 rotatable bonds, 3 hydrogen bond donors, and 4 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-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]nonyl]acetamide is sourced from PubChem (CID 87331495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).