2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C17H16N2O4S — CID 11551917

IUPAC2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIInChI=1S/C17H16N2O4S/c1-11-5-7-13(8-6-11)24(22,23)19-12(2)15(10-16(20)21)14-4-3-9-18-17(14)19/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyKUTHVVCBNKEHNM-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.52
Rot. Bonds4

About 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11551917) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11551917
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIInChI=1S/C17H16N2O4S/c1-11-5-7-13(8-6-11)24(22,23)19-12(2)15(10-16(20)21)14-4-3-9-18-17(14)19/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyKUTHVVCBNKEHNM-UHFFFAOYSA-N
XLogP2.52
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Fevipiprant
CID 23582412
Qav-680
CID 11508736
[1-(4-Ethanesulfonyl-2-trifluoromethyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11683632
2-[5-(4-Methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10342667
2-[4-Methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10458032
2-(1-(3-cyano-4-fluorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11494496
2-(1-(3-chlorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11516114
2-(2-methyl-1-(4-nitrophenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11516319
[1-(4-Methanesulfinyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11530248
2-[1-[(2-Chlorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11536944
2-[1-[(4-Chlorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11573244
2-(2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11573475

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11551917) is 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1.
What is the InChIKey of 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is KUTHVVCBNKEHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-11-5-7-13(8-6-11)24(22,23)19-12(2)15(10-16(20)21)14-4-3-9-18-17(14)19/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 344.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11551917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).