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

C12H11FN2O2 — CID 156821103

IUPAC2-(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]
InChIInChI=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
InChIKeyDRUIDRFDWYMWON-WFGJKAKNSA-N
MW240.27 g/mol
LogP1.58
Rot. Bonds4

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 Name2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide
PubChem CID156821103
Molecular FormulaC12H11FN2O2
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name2-(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]
InChIInChI=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
InChIKeyDRUIDRFDWYMWON-WFGJKAKNSA-N
XLogP1.58
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide
CID 45485555
2-(4-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 166169676
1-(4-fluoro-1H-indol-3-yl)butan-1-one
CID 82793339
1-(4-fluoro-1H-indol-3-yl)prop-2-en-1-one
CID 103522563
(4-fluoro-1H-indol-3-yl)-(2,4,5-trimethyloxolan-3-yl)methanone
CID 82792647
2-(4-fluoro-1H-indole-3-carbonyl)benzoic acid
CID 82782160
(2-bromo-3-fluorophenyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 82791826
1-(4-fluoro-1H-indol-3-yl)-2-phenylethanone
CID 82792772
7-bicyclo[4.1.0]heptanyl-(4-fluoro-1H-indol-3-yl)methanone
CID 82792286
1-(4-fluoro-1H-indol-3-yl)-2-methyl-2-phenylpropan-1-one
CID 82781940
(2-chloro-3-methylphenyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 82791957
(3-amino-4-fluorophenyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 82793459

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).