[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C17H13FN2O4 — CID 167947176

IUPAC[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)C(OC(=O)c1ccnc2[nH]ccc12)c1ccccc1F
InChIInChI=1S/C17H13FN2O4/c1-23-17(22)14(12-4-2-3-5-13(12)18)24-16(21)11-7-9-20-15-10(11)6-8-19-15/h2-9,14H,1H3,(H,19,20)
InChIKeyYTOILZPMDUFQOY-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.77
Rot. Bonds4

About [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 167947176) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID167947176
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)C(OC(=O)c1ccnc2[nH]ccc12)c1ccccc1F
InChIInChI=1S/C17H13FN2O4/c1-23-17(22)14(12-4-2-3-5-13(12)18)24-16(21)11-7-9-20-15-10(11)6-8-19-15/h2-9,14H,1H3,(H,19,20)
InChIKeyYTOILZPMDUFQOY-UHFFFAOYSA-N
XLogP2.77
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 167947176) is [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is COC(=O)C(OC(=O)c1ccnc2[nH]ccc12)c1ccccc1F.
What is the InChIKey of [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is YTOILZPMDUFQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4/c1-23-17(22)14(12-4-2-3-5-13(12)18)24-16(21)11-7-9-20-15-10(11)6-8-19-15/h2-9,14H,1H3,(H,19,20).
What are the key properties of [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 167947176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).