ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate

C17H15FN2O2 — CID 66811642

IUPACethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)cnc2n1Cc1ccccc1
InChIInChI=1S/C17H15FN2O2/c1-2-22-17(21)15-9-13-8-14(18)10-19-16(13)20(15)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyFWNRMQLNPLQVGB-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.40
Rot. Bonds4

About ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 66811642) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID66811642
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Nameethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)cnc2n1Cc1ccccc1
InChIInChI=1S/C17H15FN2O2/c1-2-22-17(21)15-9-13-8-14(18)10-19-16(13)20(15)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyFWNRMQLNPLQVGB-UHFFFAOYSA-N
XLogP3.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate (CID 66811642) is ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(F)cnc2n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FWNRMQLNPLQVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-2-22-17(21)15-9-13-8-14(18)10-19-16(13)20(15)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 298.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-fluoropyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 66811642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).