5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid

C27H21N3O5S — CID 70821650

IUPAC5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cncc(C(=O)O)c3)cc12
InChIInChI=1S/C27H21N3O5S/c1-17-7-9-21(10-8-17)36(33,34)30-16-24(22-5-3-4-6-25(22)35-2)23-12-19(15-29-26(23)30)18-11-20(27(31)32)14-28-13-18/h3-16H,1-2H3,(H,31,32)
InChIKeyAGFNFLJDFAXPHY-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.02
Rot. Bonds6

About 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid

5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (PubChem CID 70821650) has the molecular formula C27H21N3O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
PubChem CID70821650
Molecular FormulaC27H21N3O5S
Molecular Weight499.55 g/mol
Exact Mass499.12
IUPAC Name5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cncc(C(=O)O)c3)cc12
InChIInChI=1S/C27H21N3O5S/c1-17-7-9-21(10-8-17)36(33,34)30-16-24(22-5-3-4-6-25(22)35-2)23-12-19(15-29-26(23)30)18-11-20(27(31)32)14-28-13-18/h3-16H,1-2H3,(H,31,32)
InChIKeyAGFNFLJDFAXPHY-UHFFFAOYSA-N
XLogP5.02
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (CID 70821650) is 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cncc(C(=O)O)c3)cc12.
What is the InChIKey of 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is AGFNFLJDFAXPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5S/c1-17-7-9-21(10-8-17)36(33,34)30-16-24(22-5-3-4-6-25(22)35-2)23-12-19(15-29-26(23)30)18-11-20(27(31)32)14-28-13-18/h3-16H,1-2H3,(H,31,32).
What are the key properties of 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70821650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).