potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone

C42H39Cl2KN8O7 — CID 158838679

About potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone

potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone (PubChem CID 158838679) has the molecular formula C42H39Cl2KN8O7 and a molecular weight of 877.83 g/mol. Its IUPAC name is potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone.

Molecular Properties

• Compound Name: potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone
• PubChem CID: 158838679
• Molecular Formula: C42H39Cl2KN8O7
• Molecular Weight: 877.83 g/mol
• Exact Mass: 876.20
• IUPAC Name: potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone
• SMILES: Cc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.Cc1cnc(Cl)c2[nH]cc(C(=O)C(=O)[O-])c12.O=C(c1ccccc1)N1CCNCC1.[K+]
• InChI: InChI=1S/C21H19ClN4O3.C11H14N2O.C10H7ClN2O3.K/c1-13-11-24-19(22)17-16(13)15(12-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-4-2-13-9(11)7-6(4)5(3-12-7)8(14)10(15)16;/h2-6,11-12,23H,7-10H2,1H3;1-5,12H,6-9H2;2-3,12H,1H3,(H,15,16);/q;;;+1/p-1
• InChIKey: IXYOBWORRSMKSU-UHFFFAOYSA-M
• XLogP: 0.89
• TPSA: 204.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	877.83
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone?

The IUPAC name of potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone (CID 158838679) is potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone.

What is the SMILES notation for potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone?

The canonical SMILES for potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone is Cc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.Cc1cnc(Cl)c2[nH]cc(C(=O)C(=O)[O-])c12.O=C(c1ccccc1)N1CCNCC1.[K+].

What is the InChIKey of potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone?

The InChIKey is IXYOBWORRSMKSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClN4O3.C11H14N2O.C10H7ClN2O3.K/c1-13-11-24-19(22)17-16(13)15(12-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-4-2-13-9(11)7-6(4)5(3-12-7)8(14)10(15)16;/h2-6,11-12,23H,7-10H2,1H3;1-5,12H,6-9H2;2-3,12H,1H3,(H,15,16);/q;;;+1/p-1.

What are the key properties of potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone?

potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone has a molecular weight of 877.83 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone is sourced from PubChem (CID 158838679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).