5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine

C19H21FN2O2S — CID 58305245

IUPAC5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)CC(c1ccc(S(C)(=O)=O)cc1)c1cc2cc(F)cnc2[nH]1
InChIInChI=1S/C19H21FN2O2S/c1-12(2)8-17(13-4-6-16(7-5-13)25(3,23)24)18-10-14-9-15(20)11-21-19(14)22-18/h4-7,9-12,17H,8H2,1-3H3,(H,21,22)
InChIKeyOKYCCGPDLUDTSA-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.28
Rot. Bonds5

About 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine

5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58305245) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58305245
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)CC(c1ccc(S(C)(=O)=O)cc1)c1cc2cc(F)cnc2[nH]1
InChIInChI=1S/C19H21FN2O2S/c1-12(2)8-17(13-4-6-16(7-5-13)25(3,23)24)18-10-14-9-15(20)11-21-19(14)22-18/h4-7,9-12,17H,8H2,1-3H3,(H,21,22)
InChIKeyOKYCCGPDLUDTSA-UHFFFAOYSA-N
XLogP4.28
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine (CID 58305245) is 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)CC(c1ccc(S(C)(=O)=O)cc1)c1cc2cc(F)cnc2[nH]1.
What is the InChIKey of 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OKYCCGPDLUDTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-12(2)8-17(13-4-6-16(7-5-13)25(3,23)24)18-10-14-9-15(20)11-21-19(14)22-18/h4-7,9-12,17H,8H2,1-3H3,(H,21,22).
What are the key properties of 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine?
5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 360.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58305245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).