1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

C21H20N4O3 — CID 5495793

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C21H20N4O3/c1-14-13-24(20(27)15-6-3-2-4-7-15)10-11-25(14)21(28)18(26)17-12-23-19-16(17)8-5-9-22-19/h2-9,12,14H,10-11,13H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyCCGWWGUXCYXFJW-CQSZACIVSA-N
MW376.42 g/mol
LogP2.12
Rot. Bonds3

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5495793) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID5495793
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C21H20N4O3/c1-14-13-24(20(27)15-6-3-2-4-7-15)10-11-25(14)21(28)18(26)17-12-23-19-16(17)8-5-9-22-19/h2-9,12,14H,10-11,13H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyCCGWWGUXCYXFJW-CQSZACIVSA-N
XLogP2.12
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (CID 5495793) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is CCGWWGUXCYXFJW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-13-24(20(27)15-6-3-2-4-7-15)10-11-25(14)21(28)18(26)17-12-23-19-16(17)8-5-9-22-19/h2-9,12,14H,10-11,13H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 376.42 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5495793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).