3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde

C24H15ClFN3O3S — CID 135145582

IUPAC3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(Cl)c4c3)c3cc(C=O)cnc32)cc1
InChIInChI=1S/C24H15ClFN3O3S/c1-14-2-4-17(5-3-14)33(31,32)29-12-20(18-8-15(13-30)11-28-24(18)29)16-9-19-21(25)6-7-27-23(19)22(26)10-16/h2-13H,1H3
InChIKeyQWRPUKMNJYIWIX-UHFFFAOYSA-N
MW479.92 g/mol
LogP5.40
Rot. Bonds4

About 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde

3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 135145582) has the molecular formula C24H15ClFN3O3S and a molecular weight of 479.92 g/mol. Its IUPAC name is 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde
PubChem CID135145582
Molecular FormulaC24H15ClFN3O3S
Molecular Weight479.92 g/mol
Exact Mass479.05
IUPAC Name3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(Cl)c4c3)c3cc(C=O)cnc32)cc1
InChIInChI=1S/C24H15ClFN3O3S/c1-14-2-4-17(5-3-14)33(31,32)29-12-20(18-8-15(13-30)11-28-24(18)29)16-9-19-21(25)6-7-27-23(19)22(26)10-16/h2-13H,1H3
InChIKeyQWRPUKMNJYIWIX-UHFFFAOYSA-N
XLogP5.40
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 135145582) is 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(Cl)c4c3)c3cc(C=O)cnc32)cc1.
What is the InChIKey of 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is QWRPUKMNJYIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFN3O3S/c1-14-2-4-17(5-3-14)33(31,32)29-12-20(18-8-15(13-30)11-28-24(18)29)16-9-19-21(25)6-7-27-23(19)22(26)10-16/h2-13H,1H3.
What are the key properties of 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde?
3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 479.92 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 135145582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).