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

C17H16N2O5S — CID 68678689

IUPAC3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESCOc1ccc2c(cc(CCC(=O)O)n2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H16N2O5S/c1-24-16-9-8-15-14(18-16)11-12(7-10-17(20)21)19(15)25(22,23)13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,20,21)
InChIKeyWBLKZZUIXZPSTK-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.30
Rot. Bonds6

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

3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid (PubChem CID 68678689) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid
PubChem CID68678689
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESCOc1ccc2c(cc(CCC(=O)O)n2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H16N2O5S/c1-24-16-9-8-15-14(18-16)11-12(7-10-17(20)21)19(15)25(22,23)13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,20,21)
InChIKeyWBLKZZUIXZPSTK-UHFFFAOYSA-N
XLogP2.30
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid (CID 68678689) is 3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid is COc1ccc2c(cc(CCC(=O)O)n2S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The InChIKey is WBLKZZUIXZPSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-24-16-9-8-15-14(18-16)11-12(7-10-17(20)21)19(15)25(22,23)13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,20,21).
What are the key properties of 3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid has a molecular weight of 360.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid is sourced from PubChem (CID 68678689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).