2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C17H16N2O5S — CID 11574056

IUPAC2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIInChI=1S/C17H16N2O5S/c1-11-15(10-16(20)21)14-4-3-9-18-17(14)19(11)25(22,23)13-7-5-12(24-2)6-8-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyYFIWMHHIGSFDCG-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.22
Rot. Bonds5

About 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11574056) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11574056
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIInChI=1S/C17H16N2O5S/c1-11-15(10-16(20)21)14-4-3-9-18-17(14)19(11)25(22,23)13-7-5-12(24-2)6-8-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyYFIWMHHIGSFDCG-UHFFFAOYSA-N
XLogP2.22
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11574056) is 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is COc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is YFIWMHHIGSFDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-11-15(10-16(20)21)14-4-3-9-18-17(14)19(11)25(22,23)13-7-5-12(24-2)6-8-13/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 360.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11574056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).