methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate

C16H13FN2O4S — CID 58365185

IUPACmethyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)n(S(=O)(=O)c2ccccc2)c2ncc(F)cc12
InChIInChI=1S/C16H13FN2O4S/c1-10-14(16(20)23-2)13-8-11(17)9-18-15(13)19(10)24(21,22)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyXTMZRBDSPBHGMP-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.51
Rot. Bonds3

About methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate

methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 58365185) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID58365185
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Namemethyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)n(S(=O)(=O)c2ccccc2)c2ncc(F)cc12
InChIInChI=1S/C16H13FN2O4S/c1-10-14(16(20)23-2)13-8-11(17)9-18-15(13)19(10)24(21,22)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyXTMZRBDSPBHGMP-UHFFFAOYSA-N
XLogP2.51
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate (CID 58365185) is methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c(C)n(S(=O)(=O)c2ccccc2)c2ncc(F)cc12.
What is the InChIKey of methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is XTMZRBDSPBHGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-10-14(16(20)23-2)13-8-11(17)9-18-15(13)19(10)24(21,22)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 58365185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).