[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone

C₂₉H₂₉F₃N₄O₂Si — CID 23542157

About [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone

[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone (PubChem CID 23542157) has the molecular formula C₂₉H₂₉F₃N₄O₂Si and a molecular weight of 550.66 g/mol. Its IUPAC name is [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone
• PubChem CID: 23542157
• Molecular Formula: C₂₉H₂₉F₃N₄O₂Si
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.20
• IUPAC Name: [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone
• SMILES: C[Si](C)(C)CCOCn1c(C(=O)c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)nc2cnccc21
• InChI: InChI=1S/C29H29F3N4O2Si/c1-39(2,3)15-14-38-19-36-26-12-13-33-16-24(26)34-28(36)27(37)23-18-35(25-7-5-4-6-22(23)25)17-20-8-10-21(11-9-20)29(30,31)32/h4-13,16,18H,14-15,17,19H2,1-3H3
• InChIKey: IZKQRDYBGRRGIB-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone?

The IUPAC name of [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone (CID 23542157) is [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone.

What is the SMILES notation for [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone?

The canonical SMILES for [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone is C[Si](C)(C)CCOCn1c(C(=O)c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)nc2cnccc21.

What is the InChIKey of [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone?

The InChIKey is IZKQRDYBGRRGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2Si/c1-39(2,3)15-14-38-19-36-26-12-13-33-16-24(26)34-28(36)27(37)23-18-35(25-7-5-4-6-22(23)25)17-20-8-10-21(11-9-20)29(30,31)32/h4-13,16,18H,14-15,17,19H2,1-3H3.

What are the key properties of [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone?

[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone has a molecular weight of 550.66 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone is sourced from PubChem (CID 23542157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23542157 — identifiers, structure, computed properties (public domain)

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