3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

C21H18ClN5O4 — CID 15958922

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESNC(=O)c1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H18ClN5O4/c22-14-11-25-17(19(23)29)16-15(14)13(10-24-16)18(28)21(31)27-8-6-26(7-9-27)20(30)12-4-2-1-3-5-12/h1-5,10-11,24H,6-9H2,(H2,23,29)
InChIKeyPCYWUJXAGDTAHG-UHFFFAOYSA-N
MW439.86 g/mol
LogP1.48
Rot. Bonds4

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 15958922) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID15958922
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESNC(=O)c1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H18ClN5O4/c22-14-11-25-17(19(23)29)16-15(14)13(10-24-16)18(28)21(31)27-8-6-26(7-9-27)20(30)12-4-2-1-3-5-12/h1-5,10-11,24H,6-9H2,(H2,23,29)
InChIKeyPCYWUJXAGDTAHG-UHFFFAOYSA-N
XLogP1.48
TPSA129.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 15958922) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is NC(=O)c1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The InChIKey is PCYWUJXAGDTAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c22-14-11-25-17(19(23)29)16-15(14)13(10-24-16)18(28)21(31)27-8-6-26(7-9-27)20(30)12-4-2-1-3-5-12/h1-5,10-11,24H,6-9H2,(H2,23,29).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 439.86 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 15958922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).