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

C29H24N2O6S — CID 59699712

IUPACmethyl 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)ccc1O
InChIInChI=1S/C29H24N2O6S/c1-18-8-11-21(12-9-18)38(34,35)31-17-25(22-6-4-5-7-27(22)36-2)23-15-20(16-30-28(23)31)19-10-13-26(32)24(14-19)29(33)37-3/h4-17,32H,1-3H3
InChIKeyIWIPHNVBVOYPOX-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.42
Rot. Bonds6

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

methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 59699712) has the molecular formula C29H24N2O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
PubChem CID59699712
Molecular FormulaC29H24N2O6S
Molecular Weight528.59 g/mol
Exact Mass528.14
IUPAC Namemethyl 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)ccc1O
InChIInChI=1S/C29H24N2O6S/c1-18-8-11-21(12-9-18)38(34,35)31-17-25(22-6-4-5-7-27(22)36-2)23-15-20(16-30-28(23)31)19-10-13-26(32)24(14-19)29(33)37-3/h4-17,32H,1-3H3
InChIKeyIWIPHNVBVOYPOX-UHFFFAOYSA-N
XLogP5.42
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700180
ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate
CID 59699900
methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate
CID 145492411
3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226259
5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646803
methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate
CID 69096530
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate
CID 70964810
5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide
CID 89332334
5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
CID 161116785
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole
CID 141137039

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (CID 59699712) is methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
The canonical SMILES for methyl 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)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
The InChIKey is IWIPHNVBVOYPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6S/c1-18-8-11-21(12-9-18)38(34,35)31-17-25(22-6-4-5-7-27(22)36-2)23-15-20(16-30-28(23)31)19-10-13-26(32)24(14-19)29(33)37-3/h4-17,32H,1-3H3.
What are the key properties of methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 528.59 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 59699712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).