3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid

C18H18N2O6S — CID 58843081

IUPAC3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)cnc32)cc1
InChIInChI=1S/C18H18N2O6S/c1-25-13-4-6-15(7-5-13)27(23,24)20-11-12(3-8-17(21)22)16-9-14(26-2)10-19-18(16)20/h4-7,9-11H,3,8H2,1-2H3,(H,21,22)
InChIKeyDUGRHTGFYRPDNM-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.31
Rot. Bonds7

About 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid

3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid (PubChem CID 58843081) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
PubChem CID58843081
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)cnc32)cc1
InChIInChI=1S/C18H18N2O6S/c1-25-13-4-6-15(7-5-13)27(23,24)20-11-12(3-8-17(21)22)16-9-14(26-2)10-19-18(16)20/h4-7,9-11H,3,8H2,1-2H3,(H,21,22)
InChIKeyDUGRHTGFYRPDNM-UHFFFAOYSA-N
XLogP2.31
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid (CID 58843081) is 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid is COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)cnc32)cc1.
What is the InChIKey of 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
The InChIKey is DUGRHTGFYRPDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-25-13-4-6-15(7-5-13)27(23,24)20-11-12(3-8-17(21)22)16-9-14(26-2)10-19-18(16)20/h4-7,9-11H,3,8H2,1-2H3,(H,21,22).
What are the key properties of 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid has a molecular weight of 390.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid is sourced from PubChem (CID 58843081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).