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

C86H71B2Cl2IN8O13S7 — CID 159319774

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

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol (PubChem CID 159319774) has the molecular formula C86H71B2Cl2IN8O13S7 and a molecular weight of 1868.46 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol.

Molecular Properties

• Compound Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol
• PubChem CID: 159319774
• Molecular Formula: C86H71B2Cl2IN8O13S7
• Molecular Weight: 1868.46 g/mol
• Exact Mass: 1866.18
• IUPAC Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol
• SMILES: COc1ccccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c3c(-c4ccccc4CO)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.OCc1ccccc1-c1ccnc2[nH]cc(-c3ccsc3)c12
• InChI: InChI=1S/C25H20N2O3S2.C18H13ClN2O2S2.C18H14N2OS.C14H10ClIN2O2S.C7H9BO3.C4H5BO2S/c1-17-6-8-20(9-7-17)32(29,30)27-14-23(19-11-13-31-16-19)24-22(10-12-26-25(24)27)21-5-3-2-4-18(21)15-28;1-12-2-4-14(5-3-12)25(22,23)21-10-15(13-7-9-24-11-13)17-16(19)6-8-20-18(17)21;21-10-12-3-1-2-4-14(12)15-5-7-19-18-17(15)16(9-20-18)13-6-8-22-11-13;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-11-7-5-3-2-4-6(7)8(9)10;6-5(7)4-1-2-8-3-4/h2-14,16,28H,15H2,1H3;2-11H,1H3;1-9,11,21H,10H2,(H,19,20);2-8H,1H3;2-5,9-10H,1H3;1-3,6-7H
• InChIKey: LDPMLHCBVBJHER-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 315.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.46
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol?

The IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol (CID 159319774) is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol.

What is the SMILES notation for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol?

The canonical SMILES for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol is COc1ccccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c3c(-c4ccccc4CO)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.OCc1ccccc1-c1ccnc2[nH]cc(-c3ccsc3)c12.

What is the InChIKey of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol?

The InChIKey is LDPMLHCBVBJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S2.C18H13ClN2O2S2.C18H14N2OS.C14H10ClIN2O2S.C7H9BO3.C4H5BO2S/c1-17-6-8-20(9-7-17)32(29,30)27-14-23(19-11-13-31-16-19)24-22(10-12-26-25(24)27)21-5-3-2-4-18(21)15-28;1-12-2-4-14(5-3-12)25(22,23)21-10-15(13-7-9-24-11-13)17-16(19)6-8-20-18(17)21;21-10-12-3-1-2-4-14(12)15-5-7-19-18-17(15)16(9-20-18)13-6-8-22-11-13;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-11-7-5-3-2-4-6(7)8(9)10;6-5(7)4-1-2-8-3-4/h2-14,16,28H,15H2,1H3;2-11H,1H3;1-9,11,21H,10H2,(H,19,20);2-8H,1H3;2-5,9-10H,1H3;1-3,6-7H.

What are the key properties of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol?

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol has a molecular weight of 1868.46 g/mol, XLogP of 17.53, 16 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid;[2-[1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-4-yl]phenyl]methanol;thiophen-3-ylboronic acid;[2-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol is sourced from PubChem (CID 159319774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).