1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one

C18H17FN2O3S — CID 67227768

IUPAC1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17FN2O3S/c1-12(2)8-17(22)16-10-13-9-14(19)11-20-18(13)21(16)25(23,24)15-6-4-3-5-7-15/h3-7,9-12H,8H2,1-2H3
InChIKeyGVKZWRDSFIGYFN-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.64
Rot. Bonds5

About 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one

1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one (PubChem CID 67227768) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one
PubChem CID67227768
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17FN2O3S/c1-12(2)8-17(22)16-10-13-9-14(19)11-20-18(13)21(16)25(23,24)15-6-4-3-5-7-15/h3-7,9-12H,8H2,1-2H3
InChIKeyGVKZWRDSFIGYFN-UHFFFAOYSA-N
XLogP3.64
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one (CID 67227768) is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one?
The InChIKey is GVKZWRDSFIGYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-12(2)8-17(22)16-10-13-9-14(19)11-20-18(13)21(16)25(23,24)15-6-4-3-5-7-15/h3-7,9-12H,8H2,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one?
1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one has a molecular weight of 360.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 67227768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).