3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid

C17H16N2O4S — CID 68678775

IUPAC3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESCc1ccc2c(cc(CCC(=O)O)n2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H16N2O4S/c1-12-7-9-16-15(18-12)11-13(8-10-17(20)21)19(16)24(22,23)14-5-3-2-4-6-14/h2-7,9,11H,8,10H2,1H3,(H,20,21)
InChIKeyBFGGTRLATOFZAC-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.60
Rot. Bonds5

About 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid

3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid (PubChem CID 68678775) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid
PubChem CID68678775
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESCc1ccc2c(cc(CCC(=O)O)n2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H16N2O4S/c1-12-7-9-16-15(18-12)11-13(8-10-17(20)21)19(16)24(22,23)14-5-3-2-4-6-14/h2-7,9,11H,8,10H2,1H3,(H,20,21)
InChIKeyBFGGTRLATOFZAC-UHFFFAOYSA-N
XLogP2.60
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid (CID 68678775) is 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid is Cc1ccc2c(cc(CCC(=O)O)n2S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The InChIKey is BFGGTRLATOFZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12-7-9-16-15(18-12)11-13(8-10-17(20)21)19(16)24(22,23)14-5-3-2-4-6-14/h2-7,9,11H,8,10H2,1H3,(H,20,21).
What are the key properties of 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid is sourced from PubChem (CID 68678775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).