4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid

C48H46BCl2IN6O10S4 — CID 158552784

About 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid (PubChem CID 158552784) has the molecular formula C48H46BCl2IN6O10S4 and a molecular weight of 1203.82 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-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid
• PubChem CID: 158552784
• Molecular Formula: C48H46BCl2IN6O10S4
• Molecular Weight: 1203.82 g/mol
• Exact Mass: 1202.07
• IUPAC Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N4CCCC4)c3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.O=S(=O)(c1cccc(B(O)O)c1)N1CCCC1
• InChI: InChI=1S/C24H22ClN3O4S2.C14H10ClIN2O2S.C10H14BNO4S/c1-17-7-9-19(10-8-17)34(31,32)28-16-21(23-22(25)11-12-26-24(23)28)18-5-4-6-20(15-18)33(29,30)27-13-2-3-14-27;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;13-11(14)9-4-3-5-10(8-9)17(15,16)12-6-1-2-7-12/h4-12,15-16H,2-3,13-14H2,1H3;2-8H,1H3;3-5,8,13-14H,1-2,6-7H2
• InChIKey: HPXUHMPDKQZXOQ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 219.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.82
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

The IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid (CID 158552784) is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid.

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-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

The canonical SMILES for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N4CCCC4)c3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.O=S(=O)(c1cccc(B(O)O)c1)N1CCCC1.

What is the InChIKey of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

The InChIKey is HPXUHMPDKQZXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2.C14H10ClIN2O2S.C10H14BNO4S/c1-17-7-9-19(10-8-17)34(31,32)28-16-21(23-22(25)11-12-26-24(23)28)18-5-4-6-20(15-18)33(29,30)27-13-2-3-14-27;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;13-11(14)9-4-3-5-10(8-9)17(15,16)12-6-1-2-7-12/h4-12,15-16H,2-3,13-14H2,1H3;2-8H,1H3;3-5,8,13-14H,1-2,6-7H2.

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-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid has a molecular weight of 1203.82 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 14 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-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid is sourced from PubChem (CID 158552784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).