2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide

C₁₂H₁₁FN₂O₂ — CID 156821103

About 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide

2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide (PubChem CID 156821103) has the molecular formula C₁₂H₁₁FN₂O₂ and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide
• PubChem CID: 156821103
• Molecular Formula: C₁₂H₁₁FN₂O₂
• Molecular Weight: 240.27 g/mol
• Exact Mass: 240.12
• IUPAC Name: 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide
• SMILES: [2H]C([2H])([2H])N(C(=O)C(=O)c1c[nH]c2cccc(F)c12)C([2H])([2H])[2H]
• InChI: InChI=1S/C12H11FN2O2/c1-15(2)12(17)11(16)7-6-14-9-5-3-4-8(13)10(7)9/h3-6,14H,1-2H3/i1D3,2D3
• InChIKey: DRUIDRFDWYMWON-WFGJKAKNSA-N
• XLogP: 1.58
• TPSA: 53.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.27
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide?

The IUPAC name of 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide (CID 156821103) is 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide.

What is the SMILES notation for 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide?

The canonical SMILES for 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide is [2H]C([2H])([2H])N(C(=O)C(=O)c1c[nH]c2cccc(F)c12)C([2H])([2H])[2H].

What is the InChIKey of 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide?

The InChIKey is DRUIDRFDWYMWON-WFGJKAKNSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-15(2)12(17)11(16)7-6-14-9-5-3-4-8(13)10(7)9/h3-6,14H,1-2H3/i1D3,2D3.

What are the key properties of 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide?

2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide has a molecular weight of 240.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide is sourced from PubChem (CID 156821103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156821103 — identifiers, structure, computed properties (public domain)

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