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

C17H16N2O4S — CID 135319162

IUPACethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O4S/c1-3-23-17(20)15-8-10-18-16-14(15)9-11-19(16)24(21,22)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyCKCOKIYRBHVADT-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.76
Rot. Bonds4

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

ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 135319162) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID135319162
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Nameethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O4S/c1-3-23-17(20)15-8-10-18-16-14(15)9-11-19(16)24(21,22)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyCKCOKIYRBHVADT-UHFFFAOYSA-N
XLogP2.76
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate (CID 135319162) is ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate is CCOC(=O)c1ccnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is CKCOKIYRBHVADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-3-23-17(20)15-8-10-18-16-14(15)9-11-19(16)24(21,22)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate?
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 135319162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).