ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C17H14ClFN2O2 — CID 126659671

IUPACethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2[nH]ccc2c1-c1ccc(Cl)cc1F
InChIInChI=1S/C17H14ClFN2O2/c1-3-23-17(22)14-9(2)21-16-12(6-7-20-16)15(14)11-5-4-10(18)8-13(11)19/h4-8H,3H2,1-2H3,(H,20,21)
InChIKeyQLNKFUXRFBXJOU-UHFFFAOYSA-N
MW332.76 g/mol
LogP4.51
Rot. Bonds3

About ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 126659671) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID126659671
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Nameethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2[nH]ccc2c1-c1ccc(Cl)cc1F
InChIInChI=1S/C17H14ClFN2O2/c1-3-23-17(22)14-9(2)21-16-12(6-7-20-16)15(14)11-5-4-10(18)8-13(11)19/h4-8H,3H2,1-2H3,(H,20,21)
InChIKeyQLNKFUXRFBXJOU-UHFFFAOYSA-N
XLogP4.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 126659671) is ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2[nH]ccc2c1-c1ccc(Cl)cc1F.
What is the InChIKey of ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is QLNKFUXRFBXJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c1-3-23-17(22)14-9(2)21-16-12(6-7-20-16)15(14)11-5-4-10(18)8-13(11)19/h4-8H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 332.76 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 126659671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).