1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C22H21ClN4O3 — CID 59113446

IUPAC1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)c12
InChIInChI=1S/C22H21ClN4O3/c1-13-10-25-20(23)18-17(13)16(11-24-18)19(28)22(30)26-8-9-27(14(2)12-26)21(29)15-6-4-3-5-7-15/h3-7,10-11,14,24H,8-9,12H2,1-2H3
InChIKeyOSNPGSBAWBUGPY-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.08
Rot. Bonds3

About 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 59113446) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID59113446
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)c12
InChIInChI=1S/C22H21ClN4O3/c1-13-10-25-20(23)18-17(13)16(11-24-18)19(28)22(30)26-8-9-27(14(2)12-26)21(29)15-6-4-3-5-7-15/h3-7,10-11,14,24H,8-9,12H2,1-2H3
InChIKeyOSNPGSBAWBUGPY-UHFFFAOYSA-N
XLogP3.08
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 59113446) is 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is Cc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)c12.
What is the InChIKey of 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is OSNPGSBAWBUGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-13-10-25-20(23)18-17(13)16(11-24-18)19(28)22(30)26-8-9-27(14(2)12-26)21(29)15-6-4-3-5-7-15/h3-7,10-11,14,24H,8-9,12H2,1-2H3.
What are the key properties of 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 424.89 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 59113446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).