5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid

C83H80BBrF3N9O12S5 — CID 159921219

About 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid (PubChem CID 159921219) has the molecular formula C83H80BBrF3N9O12S5 and a molecular weight of 1703.65 g/mol. Its IUPAC name is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid
• PubChem CID: 159921219
• Molecular Formula: C83H80BBrF3N9O12S5
• Molecular Weight: 1703.65 g/mol
• Exact Mass: 1701.38
• IUPAC Name: 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid
• SMILES: COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1ccc(CN2CCOCC2)s1
• InChI: InChI=1S/C30H28FN3O4S2.C23H22FN3O2S.C21H16BrFN2O3S.C9H14BNO3S/c1-20-6-9-23(10-7-20)40(35,36)34-19-26(24-4-3-5-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-11-8-22(39-28)18-33-12-14-38-15-13-33;1-28-22-17(3-2-4-20(22)24)19-13-26-23-18(19)11-15(12-25-23)21-6-5-16(30-21)14-27-7-9-29-10-8-27;1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2;12-10(13)9-2-1-8(15-9)7-11-3-5-14-6-4-11/h3-11,16-17,19H,12-15,18H2,1-2H3;2-6,11-13H,7-10,14H2,1H3,(H,25,26);3-12H,1-2H3;1-2,12-13H,3-7H2
• InChIKey: NYKMXZSKQWMCER-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 238.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.65
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid?

The IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid (CID 159921219) is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid.

What is the SMILES notation for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid?

The canonical SMILES for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid is COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1ccc(CN2CCOCC2)s1.

What is the InChIKey of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid?

The InChIKey is NYKMXZSKQWMCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4S2.C23H22FN3O2S.C21H16BrFN2O3S.C9H14BNO3S/c1-20-6-9-23(10-7-20)40(35,36)34-19-26(24-4-3-5-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-11-8-22(39-28)18-33-12-14-38-15-13-33;1-28-22-17(3-2-4-20(22)24)19-13-26-23-18(19)11-15(12-25-23)21-6-5-16(30-21)14-27-7-9-29-10-8-27;1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2;12-10(13)9-2-1-8(15-9)7-11-3-5-14-6-4-11/h3-11,16-17,19H,12-15,18H2,1-2H3;2-6,11-13H,7-10,14H2,1H3,(H,25,26);3-12H,1-2H3;1-2,12-13H,3-7H2.

What are the key properties of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid?

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid has a molecular weight of 1703.65 g/mol, XLogP of 15.31, 19 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid is sourced from PubChem (CID 159921219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).