ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate

C22H17FN2O2 — CID 15652754

IUPACethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(-c3ccccc3)n(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C22H17FN2O2/c1-2-27-22(26)19-13-8-16-14-20(15-6-4-3-5-7-15)25(21(16)24-19)18-11-9-17(23)10-12-18/h3-14H,2H2,1H3
InChIKeyNONBQXHPHLRADM-UHFFFAOYSA-N
MW360.39 g/mol
LogP5.01
Rot. Bonds4

About ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate

ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 15652754) has the molecular formula C22H17FN2O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID15652754
Molecular FormulaC22H17FN2O2
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC Nameethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(-c3ccccc3)n(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C22H17FN2O2/c1-2-27-22(26)19-13-8-16-14-20(15-6-4-3-5-7-15)25(21(16)24-19)18-11-9-17(23)10-12-18/h3-14H,2H2,1H3
InChIKeyNONBQXHPHLRADM-UHFFFAOYSA-N
XLogP5.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate (CID 15652754) is ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate is CCOC(=O)c1ccc2cc(-c3ccccc3)n(-c3ccc(F)cc3)c2n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is NONBQXHPHLRADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2/c1-2-27-22(26)19-13-8-16-14-20(15-6-4-3-5-7-15)25(21(16)24-19)18-11-9-17(23)10-12-18/h3-14H,2H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate?
ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 15652754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).