2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid

C23H19BrN2O5S — CID 165112678

IUPAC2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Br)cc(COc4ccccc4CC(=O)O)nc32)cc1
InChIInChI=1S/C23H19BrN2O5S/c1-15-6-8-18(9-7-15)32(29,30)26-11-10-19-20(24)13-17(25-23(19)26)14-31-21-5-3-2-4-16(21)12-22(27)28/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyJYLMWEJBQPZTLL-UHFFFAOYSA-N
MW515.39 g/mol
LogP4.55
Rot. Bonds7

About 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid (PubChem CID 165112678) has the molecular formula C23H19BrN2O5S and a molecular weight of 515.39 g/mol. Its IUPAC name is 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid
PubChem CID165112678
Molecular FormulaC23H19BrN2O5S
Molecular Weight515.39 g/mol
Exact Mass514.02
IUPAC Name2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Br)cc(COc4ccccc4CC(=O)O)nc32)cc1
InChIInChI=1S/C23H19BrN2O5S/c1-15-6-8-18(9-7-15)32(29,30)26-11-10-19-20(24)13-17(25-23(19)26)14-31-21-5-3-2-4-16(21)12-22(27)28/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyJYLMWEJBQPZTLL-UHFFFAOYSA-N
XLogP4.55
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid (CID 165112678) is 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid is Cc1ccc(S(=O)(=O)n2ccc3c(Br)cc(COc4ccccc4CC(=O)O)nc32)cc1.
What is the InChIKey of 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is JYLMWEJBQPZTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O5S/c1-15-6-8-18(9-7-15)32(29,30)26-11-10-19-20(24)13-17(25-23(19)26)14-31-21-5-3-2-4-16(21)12-22(27)28/h2-11,13H,12,14H2,1H3,(H,27,28).
What are the key properties of 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 515.39 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 165112678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).