3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C25H18ClFN2O3S — CID 90398754

IUPAC3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4ccc(C)o4)cnc32)cc1
InChIInChI=1S/C25H18ClFN2O3S/c1-15-6-9-18(10-7-15)33(30,31)29-14-21(19-4-3-5-22(27)24(19)26)20-12-17(13-28-25(20)29)23-11-8-16(2)32-23/h3-14H,1-2H3
InChIKeyNNQCFRBDELEIMU-UHFFFAOYSA-N
MW480.95 g/mol
LogP6.61
Rot. Bonds4

About 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90398754) has the molecular formula C25H18ClFN2O3S and a molecular weight of 480.95 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90398754
Molecular FormulaC25H18ClFN2O3S
Molecular Weight480.95 g/mol
Exact Mass480.07
IUPAC Name3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4ccc(C)o4)cnc32)cc1
InChIInChI=1S/C25H18ClFN2O3S/c1-15-6-9-18(10-7-15)33(30,31)29-14-21(19-4-3-5-22(27)24(19)26)20-12-17(13-28-25(20)29)23-11-8-16(2)32-23/h3-14H,1-2H3
InChIKeyNNQCFRBDELEIMU-UHFFFAOYSA-N
XLogP6.61
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90398754) is 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4ccc(C)o4)cnc32)cc1.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is NNQCFRBDELEIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O3S/c1-15-6-9-18(10-7-15)33(30,31)29-14-21(19-4-3-5-22(27)24(19)26)20-12-17(13-28-25(20)29)23-11-8-16(2)32-23/h3-14H,1-2H3.
What are the key properties of 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 480.95 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluorophenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90398754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).