methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C16H14N2O4S — CID 21110082

IUPACmethyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c2ncccc12
InChIInChI=1S/C16H14N2O4S/c1-22-16(19)14-10-18(15-13(14)4-3-9-17-15)11-5-7-12(8-6-11)23(2,20)21/h3-10H,1-2H3
InChIKeyCQDGLZZVXRVWRZ-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.22
Rot. Bonds3

About methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 21110082) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID21110082
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namemethyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c2ncccc12
InChIInChI=1S/C16H14N2O4S/c1-22-16(19)14-10-18(15-13(14)4-3-9-17-15)11-5-7-12(8-6-11)23(2,20)21/h3-10H,1-2H3
InChIKeyCQDGLZZVXRVWRZ-UHFFFAOYSA-N
XLogP2.22
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 21110082) is methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c2ncccc12.
What is the InChIKey of methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is CQDGLZZVXRVWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-22-16(19)14-10-18(15-13(14)4-3-9-17-15)11-5-7-12(8-6-11)23(2,20)21/h3-10H,1-2H3.
What are the key properties of methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 21110082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).