4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

C89H71B2Cl2F4IN8O14S6 — CID 158534773

IUPAC4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
SMILESCOc1c(F)cccc1-c1c[nH]c2nccc(-c3ccsc3)c12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.COc1c(F)cccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
InChIInChI=1S/C25H19FN2O3S2.C21H16ClFN2O3S.C18H13FN2OS.C14H10ClIN2O2S.C7H8BFO3.C4H5BO2S/c1-16-6-8-18(9-7-16)33(29,30)28-14-21(20-4-3-5-22(26)24(20)31-2)23-19(10-12-27-25(23)28)17-11-13-32-15-17;1-13-6-8-14(9-7-13)29(26,27)25-12-16(19-17(22)10-11-24-21(19)25)15-4-3-5-18(23)20(15)28-2;1-22-17-13(3-2-4-15(17)19)14-9-21-18-16(14)12(5-7-20-18)11-6-8-23-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-12-7-5(8(10)11)3-2-4-6(7)9;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-10H,1H3,(H,20,21);2-8H,1H3;2-4,10-11H,1H3;1-3,6-7H
InChIKeyHNUPZOMHQXHCKK-UHFFFAOYSA-N
MW1964.42 g/mol
LogP19.06
Rot. Bonds17

About 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 158534773) has the molecular formula C89H71B2Cl2F4IN8O14S6 and a molecular weight of 1964.42 g/mol. Its IUPAC name is 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

Compound Name4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
PubChem CID158534773
Molecular FormulaC89H71B2Cl2F4IN8O14S6
Molecular Weight1964.42 g/mol
Exact Mass1962.20
IUPAC Name4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
SMILESCOc1c(F)cccc1-c1c[nH]c2nccc(-c3ccsc3)c12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.COc1c(F)cccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
InChIInChI=1S/C25H19FN2O3S2.C21H16ClFN2O3S.C18H13FN2OS.C14H10ClIN2O2S.C7H8BFO3.C4H5BO2S/c1-16-6-8-18(9-7-16)33(29,30)28-14-21(20-4-3-5-22(26)24(20)31-2)23-19(10-12-27-25(23)28)17-11-13-32-15-17;1-13-6-8-14(9-7-13)29(26,27)25-12-16(19-17(22)10-11-24-21(19)25)15-4-3-5-18(23)20(15)28-2;1-22-17-13(3-2-4-15(17)19)14-9-21-18-16(14)12(5-7-20-18)11-6-8-23-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-12-7-5(8(10)11)3-2-4-6(7)9;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-10H,1H3,(H,20,21);2-8H,1H3;2-4,10-11H,1H3;1-3,6-7H
InChIKeyHNUPZOMHQXHCKK-UHFFFAOYSA-N
XLogP19.06
TPSA302.40 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms126
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.42
LogP ≤ 519.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?
The IUPAC name of 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 158534773) is 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.
What is the SMILES notation for 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?
The canonical SMILES for 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is COc1c(F)cccc1-c1c[nH]c2nccc(-c3ccsc3)c12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.COc1c(F)cccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.
What is the InChIKey of 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?
The InChIKey is HNUPZOMHQXHCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S2.C21H16ClFN2O3S.C18H13FN2OS.C14H10ClIN2O2S.C7H8BFO3.C4H5BO2S/c1-16-6-8-18(9-7-16)33(29,30)28-14-21(20-4-3-5-22(26)24(20)31-2)23-19(10-12-27-25(23)28)17-11-13-32-15-17;1-13-6-8-14(9-7-13)29(26,27)25-12-16(19-17(22)10-11-24-21(19)25)15-4-3-5-18(23)20(15)28-2;1-22-17-13(3-2-4-15(17)19)14-9-21-18-16(14)12(5-7-20-18)11-6-8-23-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-12-7-5(8(10)11)3-2-4-6(7)9;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-10H,1H3,(H,20,21);2-8H,1H3;2-4,10-11H,1H3;1-3,6-7H.
What are the key properties of 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?
4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1964.42 g/mol, XLogP of 19.06, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-fluoro-2-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 158534773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).