methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate

C13H8F3N3O3 — CID 71505075

IUPACmethyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C3(C(F)(F)F)N=N3)cc12
InChIInChI=1S/C13H8F3N3O3/c1-22-11(21)10(20)8-5-17-9-3-2-6(4-7(8)9)12(18-19-12)13(14,15)16/h2-5,17H,1H3
InChIKeyFBOGQZHBOSDFFX-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.70
Rot. Bonds3

About methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate

methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate (PubChem CID 71505075) has the molecular formula C13H8F3N3O3 and a molecular weight of 311.22 g/mol. Its IUPAC name is methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate
PubChem CID71505075
Molecular FormulaC13H8F3N3O3
Molecular Weight311.22 g/mol
Exact Mass311.05
IUPAC Namemethyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C3(C(F)(F)F)N=N3)cc12
InChIInChI=1S/C13H8F3N3O3/c1-22-11(21)10(20)8-5-17-9-3-2-6(4-7(8)9)12(18-19-12)13(14,15)16/h2-5,17H,1H3
InChIKeyFBOGQZHBOSDFFX-UHFFFAOYSA-N
XLogP2.70
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate
CID 162458823
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate
CID 102197398
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
CID 71186727
methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate
CID 15505469
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462
methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10760570
methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate
CID 121230644
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate (CID 71505075) is methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate is COC(=O)C(=O)c1c[nH]c2ccc(C3(C(F)(F)F)N=N3)cc12.
What is the InChIKey of methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate?
The InChIKey is FBOGQZHBOSDFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3/c1-22-11(21)10(20)8-5-17-9-3-2-6(4-7(8)9)12(18-19-12)13(14,15)16/h2-5,17H,1H3.
What are the key properties of methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate?
methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate has a molecular weight of 311.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 71505075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).