methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate

C29H23FN2O6S — CID 59699873

IUPACmethyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc(F)c1O
InChIInChI=1S/C29H23FN2O6S/c1-17-8-10-20(11-9-17)39(35,36)32-16-24(21-6-4-5-7-26(21)37-2)22-13-19(15-31-28(22)32)18-12-23(29(34)38-3)27(33)25(30)14-18/h4-16,33H,1-3H3
InChIKeyVRQZDYPQULCYNH-UHFFFAOYSA-N
MW546.58 g/mol
LogP5.56
Rot. Bonds6

About methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate

methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 59699873) has the molecular formula C29H23FN2O6S and a molecular weight of 546.58 g/mol. Its IUPAC name is methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
PubChem CID59699873
Molecular FormulaC29H23FN2O6S
Molecular Weight546.58 g/mol
Exact Mass546.13
IUPAC Namemethyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc(F)c1O
InChIInChI=1S/C29H23FN2O6S/c1-17-8-10-20(11-9-17)39(35,36)32-16-24(21-6-4-5-7-26(21)37-2)22-13-19(15-31-28(22)32)18-12-23(29(34)38-3)27(33)25(30)14-18/h4-16,33H,1-3H3
InChIKeyVRQZDYPQULCYNH-UHFFFAOYSA-N
XLogP5.56
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
The IUPAC name of methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (CID 59699873) is methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate is COC(=O)c1cc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc(F)c1O.
What is the InChIKey of methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
The InChIKey is VRQZDYPQULCYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O6S/c1-17-8-10-20(11-9-17)39(35,36)32-16-24(21-6-4-5-7-26(21)37-2)22-13-19(15-31-28(22)32)18-12-23(29(34)38-3)27(33)25(30)14-18/h4-16,33H,1-3H3.
What are the key properties of methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 546.58 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 59699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).