methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate

C30H24FNO6S — CID 69096530

IUPACmethyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc(F)c1O
InChIInChI=1S/C30H24FNO6S/c1-18-8-11-21(12-9-18)39(35,36)32-17-25(22-6-4-5-7-28(22)37-2)23-14-19(10-13-27(23)32)20-15-24(30(34)38-3)29(33)26(31)16-20/h4-17,33H,1-3H3
InChIKeyGLZZVWKKIIPAHJ-UHFFFAOYSA-N
MW545.59 g/mol
LogP6.16
Rot. Bonds6

About methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate

methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate (PubChem CID 69096530) has the molecular formula C30H24FNO6S and a molecular weight of 545.59 g/mol. Its IUPAC name is methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate
PubChem CID69096530
Molecular FormulaC30H24FNO6S
Molecular Weight545.59 g/mol
Exact Mass545.13
IUPAC Namemethyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc(F)c1O
InChIInChI=1S/C30H24FNO6S/c1-18-8-11-21(12-9-18)39(35,36)32-17-25(22-6-4-5-7-28(22)37-2)23-14-19(10-13-27(23)32)20-15-24(30(34)38-3)29(33)26(31)16-20/h4-17,33H,1-3H3
InChIKeyGLZZVWKKIIPAHJ-UHFFFAOYSA-N
XLogP6.16
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
CID 59699712
2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700180
2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole
CID 141137039
ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate
CID 59699900
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646803
3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226259
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700043
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
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate?
The IUPAC name of methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate (CID 69096530) is methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate is COC(=O)c1cc(-c2ccc3c(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)sulfonylindol-5-yl]benzoate?
The InChIKey is GLZZVWKKIIPAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO6S/c1-18-8-11-21(12-9-18)39(35,36)32-17-25(22-6-4-5-7-28(22)37-2)23-14-19(10-13-27(23)32)20-15-24(30(34)38-3)29(33)26(31)16-20/h4-17,33H,1-3H3.
What are the key properties of methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate?
methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate has a molecular weight of 545.59 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzoate is sourced from PubChem (CID 69096530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).