potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone

C42H39Cl2KN8O7 — CID 158953986

About potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone

potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 158953986) has the molecular formula C42H39Cl2KN8O7 and a molecular weight of 877.83 g/mol. Its IUPAC name is potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone
• PubChem CID: 158953986
• Molecular Formula: C42H39Cl2KN8O7
• Molecular Weight: 877.83 g/mol
• Exact Mass: 876.20
• IUPAC Name: potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(Cl)nccc12.O=C([O-])C(=O)c1c[nH]c2c(Cl)nccc12.[K+]
• InChI: InChI=1S/C21H19ClN4O3.C12H16N2O.C9H5ClN2O3.K/c1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)16-11-24-17-15(16)7-8-23-19(17)22;1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;10-8-6-4(1-2-11-8)5(3-12-6)7(13)9(14)15;/h2-8,11,13,24H,9-10,12H2,1H3;2-6,10,13H,7-9H2,1H3;1-3,12H,(H,14,15);/q;;;+1/p-1/t13-;10-;;/m11../s1
• InChIKey: JLTYPNRWFZCFGJ-IKZRDALYSA-M
• XLogP: 1.05
• 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	1.05
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-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone?

The IUPAC name of potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone (CID 158953986) is potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone.

What is the SMILES notation for potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone?

The canonical SMILES for potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(Cl)nccc12.O=C([O-])C(=O)c1c[nH]c2c(Cl)nccc12.[K+].

What is the InChIKey of potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone?

The InChIKey is JLTYPNRWFZCFGJ-IKZRDALYSA-M. The full InChI is InChI=1S/C21H19ClN4O3.C12H16N2O.C9H5ClN2O3.K/c1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)16-11-24-17-15(16)7-8-23-19(17)22;1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;10-8-6-4(1-2-11-8)5(3-12-6)7(13)9(14)15;/h2-8,11,13,24H,9-10,12H2,1H3;2-6,10,13H,7-9H2,1H3;1-3,12H,(H,14,15);/q;;;+1/p-1/t13-;10-;;/m11../s1.

What are the key properties of potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone?

potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 877.83 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 158953986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).