azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate

C51H57BBrN7O9S3Y — CID 158267716

About azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate

azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate (PubChem CID 158267716) has the molecular formula C51H57BBrN7O9S3Y and a molecular weight of 1187.88 g/mol. Its IUPAC name is azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate.

Molecular Properties

• Compound Name: azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate
• PubChem CID: 158267716
• Molecular Formula: C51H57BBrN7O9S3Y
• Molecular Weight: 1187.88 g/mol
• Exact Mass: 1186.17
• IUPAC Name: azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(C)cnc32)cc1.N.O.[Y]
• InChI: InChI=1S/C21H25BN2O4S.C15H13BrN2O2S.C15H14N2O2S.H3N.H2O.Y/c1-14-7-9-16(10-8-14)29(25,26)24-13-18(17-11-15(2)12-23-19(17)24)22-27-20(3,4)21(5,6)28-22;1-10-3-5-12(6-4-10)21(19,20)18-9-14(16)13-7-11(2)8-17-15(13)18;1-11-3-5-14(6-4-11)20(18,19)17-8-7-13-9-12(2)10-16-15(13)17;;;/h7-13H,1-6H3;3-9H,1-2H3;3-10H,1-2H3;1H3;1H2
• InChIKey: PZWPUJABJFMDGW-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 240.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.88
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate?

The IUPAC name of azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate (CID 158267716) is azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate.

What is the SMILES notation for azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate?

The canonical SMILES for azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate is Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(C)cnc32)cc1.N.O.[Y].

What is the InChIKey of azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate?

The InChIKey is PZWPUJABJFMDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O4S.C15H13BrN2O2S.C15H14N2O2S.H3N.H2O.Y/c1-14-7-9-16(10-8-14)29(25,26)24-13-18(17-11-15(2)12-23-19(17)24)22-27-20(3,4)21(5,6)28-22;1-10-3-5-12(6-4-10)21(19,20)18-9-14(16)13-7-11(2)8-17-15(13)18;1-11-3-5-14(6-4-11)20(18,19)17-8-7-13-9-12(2)10-16-15(13)17;;;/h7-13H,1-6H3;3-9H,1-2H3;3-10H,1-2H3;1H3;1H2;.

What are the key properties of azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate?

azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate has a molecular weight of 1187.88 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;yttrium;hydrate is sourced from PubChem (CID 158267716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).