ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate

C17H15ClN2O4S — CID 58557443

IUPACethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-3-24-17(21)14-10-19-16-13(15(14)18)8-9-20(16)25(22,23)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3
InChIKeyLYVZZCZJVRRPSU-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.41
Rot. Bonds4

About ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 58557443) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID58557443
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Nameethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-3-24-17(21)14-10-19-16-13(15(14)18)8-9-20(16)25(22,23)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3
InChIKeyLYVZZCZJVRRPSU-UHFFFAOYSA-N
XLogP3.41
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 58557443) is ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl.
What is the InChIKey of ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is LYVZZCZJVRRPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-3-24-17(21)14-10-19-16-13(15(14)18)8-9-20(16)25(22,23)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 378.84 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 58557443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).