4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine

C20H13Cl2FN2OS — CID 144647135

IUPAC4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)n2cc(-c3ccc(Cl)cc3F)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C20H13Cl2FN2OS/c1-12-2-5-14(6-3-12)27(26)25-11-16(15-7-4-13(21)10-18(15)23)19-17(22)8-9-24-20(19)25/h2-11H,1H3
InChIKeyXMYNJQJCYFMSBS-UHFFFAOYSA-N
MW419.31 g/mol
LogP6.03
Rot. Bonds3

About 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine

4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine (PubChem CID 144647135) has the molecular formula C20H13Cl2FN2OS and a molecular weight of 419.31 g/mol. Its IUPAC name is 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine
PubChem CID144647135
Molecular FormulaC20H13Cl2FN2OS
Molecular Weight419.31 g/mol
Exact Mass418.01
IUPAC Name4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)n2cc(-c3ccc(Cl)cc3F)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C20H13Cl2FN2OS/c1-12-2-5-14(6-3-12)27(26)25-11-16(15-7-4-13(21)10-18(15)23)19-17(22)8-9-24-20(19)25/h2-11H,1H3
InChIKeyXMYNJQJCYFMSBS-UHFFFAOYSA-N
XLogP6.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine (CID 144647135) is 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)n2cc(-c3ccc(Cl)cc3F)c3c(Cl)ccnc32)cc1.
What is the InChIKey of 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine?
The InChIKey is XMYNJQJCYFMSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN2OS/c1-12-2-5-14(6-3-12)27(26)25-11-16(15-7-4-13(21)10-18(15)23)19-17(22)8-9-24-20(19)25/h2-11H,1H3.
What are the key properties of 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine?
4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine has a molecular weight of 419.31 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 144647135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).