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

C16H13FN2O2 — CID 135001424

IUPACmethyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C16H13FN2O2/c1-21-16(20)14-3-2-13(17)8-12(14)7-10-6-11-4-5-18-15(11)19-9-10/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyYRGJSRABOULYCO-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.08
Rot. Bonds3

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

methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate (PubChem CID 135001424) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate
PubChem CID135001424
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Namemethyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C16H13FN2O2/c1-21-16(20)14-3-2-13(17)8-12(14)7-10-6-11-4-5-18-15(11)19-9-10/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyYRGJSRABOULYCO-UHFFFAOYSA-N
XLogP3.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-1H-pyrrolo[2,3-b]pyridine
CID 54231217
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 169443489
methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 152853712
methyl 4-fluoro-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate
CID 67228187
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
N-[2-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58251990
methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 134256971
5-[(4-propylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58182258
ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
CID 142873059
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate
CID 90079109

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate (CID 135001424) is methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate is COC(=O)c1ccc(F)cc1Cc1cnc2[nH]ccc2c1.
What is the InChIKey of methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate?
The InChIKey is YRGJSRABOULYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-21-16(20)14-3-2-13(17)8-12(14)7-10-6-11-4-5-18-15(11)19-9-10/h2-6,8-9H,7H2,1H3,(H,18,19).
What are the key properties of methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate?
methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate has a molecular weight of 284.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate is sourced from PubChem (CID 135001424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).