sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide

C59H50BrN12NaO5S2 — CID 157208973

About sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide

sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide (PubChem CID 157208973) has the molecular formula C59H50BrN12NaO5S2 and a molecular weight of 1174.16 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide.

Molecular Properties

• Compound Name: sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
• PubChem CID: 157208973
• Molecular Formula: C59H50BrN12NaO5S2
• Molecular Weight: 1174.16 g/mol
• Exact Mass: 1172.25
• IUPAC Name: sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
• SMILES: Cn1cc(-c2c[nH]c3ncc(Cc4ccccc4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cc4ccccc4)cc23)cn1.[Na+].[OH-]
• InChI: InChI=1S/C24H20N4O2S.C18H16N4.C17H13BrN4O2S.Na.H2O/c1-27-16-20(15-26-27)23-17-28(31(29,30)21-10-6-3-7-11-21)24-22(23)13-19(14-25-24)12-18-8-4-2-5-9-18;1-22-12-15(10-21-22)17-11-20-18-16(17)8-14(9-19-18)7-13-5-3-2-4-6-13;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;;/h2-11,13-17H,12H2,1H3;2-6,8-12H,7H2,1H3,(H,19,20);2-11H,1H3;;1H2/q;;;+1;/p-1
• InChIKey: ARRDMKPRFHWZGF-UHFFFAOYSA-M
• XLogP: 8.08
• TPSA: 216.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.16
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?

The IUPAC name of sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide (CID 157208973) is sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide.

What is the SMILES notation for sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?

The canonical SMILES for sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide is Cn1cc(-c2c[nH]c3ncc(Cc4ccccc4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cc4ccccc4)cc23)cn1.[Na+].[OH-].

What is the InChIKey of sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?

The InChIKey is ARRDMKPRFHWZGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N4O2S.C18H16N4.C17H13BrN4O2S.Na.H2O/c1-27-16-20(15-26-27)23-17-28(31(29,30)21-10-6-3-7-11-21)24-22(23)13-19(14-25-24)12-18-8-4-2-5-9-18;1-22-12-15(10-21-22)17-11-20-18-16(17)8-14(9-19-18)7-13-5-3-2-4-6-13;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;;/h2-11,13-17H,12H2,1H3;2-6,8-12H,7H2,1H3,(H,19,20);2-11H,1H3;;1H2/q;;;+1;/p-1.

What are the key properties of sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?

sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide has a molecular weight of 1174.16 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide is sourced from PubChem (CID 157208973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).