(2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate

C33H35F3N4O6 — CID 173058242

About (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate

(2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate (PubChem CID 173058242) has the molecular formula C33H35F3N4O6 and a molecular weight of 640.66 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate
• PubChem CID: 173058242
• Molecular Formula: C33H35F3N4O6
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.25
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc(C(=O)OC(=O)C(F)(F)F)cc2)[nH]1
• InChI: InChI=1S/C33H35F3N4O6/c1-4-22(41)8-6-5-7-9-27(39-29(42)17-24-19(2)38-26-15-14-23(45-3)16-25(24)26)30-37-18-28(40-30)20-10-12-21(13-11-20)31(43)46-32(44)33(34,35)36/h10-16,18,27,38H,4-9,17H2,1-3H3,(H,37,40)(H,39,42)/t27-/m0/s1
• InChIKey: LNXCREOMYZMYEE-MHZLTWQESA-N
• XLogP: 6.45
• TPSA: 143.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate (CID 173058242) is (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc(C(=O)OC(=O)C(F)(F)F)cc2)[nH]1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate?

The InChIKey is LNXCREOMYZMYEE-MHZLTWQESA-N. The full InChI is InChI=1S/C33H35F3N4O6/c1-4-22(41)8-6-5-7-9-27(39-29(42)17-24-19(2)38-26-15-14-23(45-3)16-25(24)26)30-37-18-28(40-30)20-10-12-21(13-11-20)31(43)46-32(44)33(34,35)36/h10-16,18,27,38H,4-9,17H2,1-3H3,(H,37,40)(H,39,42)/t27-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate?

(2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate has a molecular weight of 640.66 g/mol, XLogP of 6.45, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-5-yl]benzoate is sourced from PubChem (CID 173058242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).