sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide

C114H113BBrCl2N16NaO9P2PdS3 — CID 160976062

About sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide

sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide (PubChem CID 160976062) has the molecular formula C114H113BBrCl2N16NaO9P2PdS3 and a molecular weight of 2300.44 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide.

Molecular Properties

• Compound Name: sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide
• PubChem CID: 160976062
• Molecular Formula: C114H113BBrCl2N16NaO9P2PdS3
• Molecular Weight: 2300.44 g/mol
• Exact Mass: 2296.51
• IUPAC Name: sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide
• SMILES: CC(C)=CB(O)O.CC(C)=Cc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1.CC(C)Cc1cnc2[nH]cc(-c3cnn(C)c3)c2c1.CC(C)Cc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1.Cl[Pd]Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.[Na+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H22N4O2S.C21H20N4O2S.2C18H15P.C17H13BrN4O2S.C15H18N4.C4H9BO2.2ClH.Na.H2O.Pd/c2*1-15(2)9-16-10-19-20(17-12-23-24(3)13-17)14-25(21(19)22-11-16)28(26,27)18-7-5-4-6-8-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-10(2)4-11-5-13-14(8-17-15(13)16-6-11)12-7-18-19(3)9-12;1-4(2)3-5(6)7;;;;;/h4-8,10-15H,9H2,1-3H3;4-14H,1-3H3;2*1-15H;2-11H,1H3;5-10H,4H2,1-3H3,(H,16,17);3,6-7H,1-2H3;2*1H;;1H2;/q;;;;;;;;;+1;;+2/p-3
• InChIKey: SYWOPPQRXYXOIY-UHFFFAOYSA-K
• XLogP: 19.63
• TPSA: 326.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2300.44
LogP ≤ 5	19.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide?

The IUPAC name of sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide (CID 160976062) is sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide.

What is the SMILES notation for sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide?

The canonical SMILES for sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide is CC(C)=CB(O)O.CC(C)=Cc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1.CC(C)Cc1cnc2[nH]cc(-c3cnn(C)c3)c2c1.CC(C)Cc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1.Cl[Pd]Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.[Na+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide?

The InChIKey is SYWOPPQRXYXOIY-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H22N4O2S.C21H20N4O2S.2C18H15P.C17H13BrN4O2S.C15H18N4.C4H9BO2.2ClH.Na.H2O.Pd/c2*1-15(2)9-16-10-19-20(17-12-23-24(3)13-17)14-25(21(19)22-11-16)28(26,27)18-7-5-4-6-8-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-10(2)4-11-5-13-14(8-17-15(13)16-6-11)12-7-18-19(3)9-12;1-4(2)3-5(6)7;;;;;/h4-8,10-15H,9H2,1-3H3;4-14H,1-3H3;2*1-15H;2-11H,1H3;5-10H,4H2,1-3H3,(H,16,17);3,6-7H,1-2H3;2*1H;;1H2;/q;;;;;;;;;+1;;+2/p-3.

What are the key properties of sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide?

sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide has a molecular weight of 2300.44 g/mol, XLogP of 19.63, 22 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;2-methylprop-1-enylboronic acid;5-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;bis(triphenylphosphane);hydroxide is sourced from PubChem (CID 160976062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).