1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium

C48H45BrN8O8PdS2 — CID 157189582

About 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium (PubChem CID 157189582) has the molecular formula C48H45BrN8O8PdS2 and a molecular weight of 1112.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium
• PubChem CID: 157189582
• Molecular Formula: C48H45BrN8O8PdS2
• Molecular Weight: 1112.39 g/mol
• Exact Mass: 1110.10
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium
• SMILES: C1=CC2(CC1)OCCO2.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CC5(CC4)OCCO5)cc23)cn1.[Pd]
• InChI: InChI=1S/C24H22N4O4S.C17H13BrN4O2S.C7H10O2.Pd/c1-27-15-19(14-26-27)22-16-28(33(29,30)20-5-3-2-4-6-20)23-21(22)11-18(13-25-23)17-7-8-24(12-17)31-9-10-32-24;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;1-2-4-7(3-1)8-5-6-9-7;/h2-6,11-16H,7-10H2,1H3;2-11H,1H3;1,3H,2,4-6H2
• InChIKey: APNOMAYMOMOYEN-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 176.48 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.39
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium (CID 157189582) is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium.

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium is C1=CC2(CC1)OCCO2.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CC5(CC4)OCCO5)cc23)cn1.[Pd].

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium?

The InChIKey is APNOMAYMOMOYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S.C17H13BrN4O2S.C7H10O2.Pd/c1-27-15-19(14-26-27)22-16-28(33(29,30)20-5-3-2-4-6-20)23-21(22)11-18(13-25-23)17-7-8-24(12-17)31-9-10-32-24;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;1-2-4-7(3-1)8-5-6-9-7;/h2-6,11-16H,7-10H2,1H3;2-11H,1H3;1,3H,2,4-6H2;.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium?

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium has a molecular weight of 1112.39 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium is sourced from PubChem (CID 157189582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).