methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate

C17H10Cl3FN2O4 — CID 170553289

IUPACmethyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cnc2[nH]cc(C(=O)C(Cl)(Cl)Cl)c2c1
InChIInChI=1S/C17H10Cl3FN2O4/c1-26-16(25)10-3-2-8(21)4-13(10)27-9-5-11-12(14(24)17(18,19)20)7-23-15(11)22-6-9/h2-7H,1H3,(H,22,23)
InChIKeyUBXXMAKJRRZCFT-UHFFFAOYSA-N
MW431.63 g/mol
LogP4.83
Rot. Bonds4

About methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate

methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate (PubChem CID 170553289) has the molecular formula C17H10Cl3FN2O4 and a molecular weight of 431.63 g/mol. Its IUPAC name is methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate
PubChem CID170553289
Molecular FormulaC17H10Cl3FN2O4
Molecular Weight431.63 g/mol
Exact Mass429.97
IUPAC Namemethyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cnc2[nH]cc(C(=O)C(Cl)(Cl)Cl)c2c1
InChIInChI=1S/C17H10Cl3FN2O4/c1-26-16(25)10-3-2-8(21)4-13(10)27-9-5-11-12(14(24)17(18,19)20)7-23-15(11)22-6-9/h2-7H,1H3,(H,22,23)
InChIKeyUBXXMAKJRRZCFT-UHFFFAOYSA-N
XLogP4.83
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate with MolForge

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Related Compounds

methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate
CID 67226297
methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate
CID 166800026
methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 152853712
potassium;methyl 2,4-difluorobenzoate;methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxido-oxidooxy-oxophosphanium;potassiopotassium;1H-pyrrolo[2,3-b]pyridin-5-ol
CID 157079017
methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 169443489
methyl 2-(3-chloro-2-fluorophenoxy)-4-fluorobenzoate
CID 67227707
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
(2,6-difluoro-3-methylphenyl)-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143384890
methyl 4-fluoro-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate
CID 67228187
methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 134256971
[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
CID 58086573
1-[5-fluoro-2-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanone
CID 62073432

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate?
The IUPAC name of methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate (CID 170553289) is methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate is COC(=O)c1ccc(F)cc1Oc1cnc2[nH]cc(C(=O)C(Cl)(Cl)Cl)c2c1.
What is the InChIKey of methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate?
The InChIKey is UBXXMAKJRRZCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3FN2O4/c1-26-16(25)10-3-2-8(21)4-13(10)27-9-5-11-12(14(24)17(18,19)20)7-23-15(11)22-6-9/h2-7H,1H3,(H,22,23).
What are the key properties of methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate?
methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate has a molecular weight of 431.63 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate is sourced from PubChem (CID 170553289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).