3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine

C18H12ClFN2S — CID 90226157

IUPAC3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(-c2cnc3[nH]cc(-c4cccc(F)c4Cl)c3c2)s1
InChIInChI=1S/C18H12ClFN2S/c1-10-5-6-16(23-10)11-7-13-14(9-22-18(13)21-8-11)12-3-2-4-15(20)17(12)19/h2-9H,1H3,(H,21,22)
InChIKeyJKEYRJVIESTGBT-UHFFFAOYSA-N
MW342.83 g/mol
LogP6.06
Rot. Bonds2

About 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine

3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226157) has the molecular formula C18H12ClFN2S and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226157
Molecular FormulaC18H12ClFN2S
Molecular Weight342.83 g/mol
Exact Mass342.04
IUPAC Name3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(-c2cnc3[nH]cc(-c4cccc(F)c4Cl)c3c2)s1
InChIInChI=1S/C18H12ClFN2S/c1-10-5-6-16(23-10)11-7-13-14(9-22-18(13)21-8-11)12-3-2-4-15(20)17(12)19/h2-9H,1H3,(H,21,22)
InChIKeyJKEYRJVIESTGBT-UHFFFAOYSA-N
XLogP6.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.83
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90226157) is 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(-c2cnc3[nH]cc(-c4cccc(F)c4Cl)c3c2)s1.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JKEYRJVIESTGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2S/c1-10-5-6-16(23-10)11-7-13-14(9-22-18(13)21-8-11)12-3-2-4-15(20)17(12)19/h2-9H,1H3,(H,21,22).
What are the key properties of 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 342.83 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).