1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

C21H19N5O6 — CID 70896407

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2n(O)ccc([N+](=O)[O-])c1-2
InChIInChI=1S/C21H19N5O6/c1-13-12-23(20(28)14-5-3-2-4-6-14)9-10-24(13)21(29)18(27)15-11-22-19-17(15)16(26(31)32)7-8-25(19)30/h2-8,11,13,30H,9-10,12H2,1H3
InChIKeySDQDEONBYMWYNS-UHFFFAOYSA-N
MW437.41 g/mol
LogP1.69
Rot. Bonds4

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 70896407) has the molecular formula C21H19N5O6 and a molecular weight of 437.41 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID70896407
Molecular FormulaC21H19N5O6
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2n(O)ccc([N+](=O)[O-])c1-2
InChIInChI=1S/C21H19N5O6/c1-13-12-23(20(28)14-5-3-2-4-6-14)9-10-24(13)21(29)18(27)15-11-22-19-17(15)16(26(31)32)7-8-25(19)30/h2-8,11,13,30H,9-10,12H2,1H3
InChIKeySDQDEONBYMWYNS-UHFFFAOYSA-N
XLogP1.69
TPSA138.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 158436526
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione
CID 142081962
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[5-chloro-7-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 78382029
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione
CID 24993835
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 24994461
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 67478525
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 67478548

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (CID 70896407) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2n(O)ccc([N+](=O)[O-])c1-2.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is SDQDEONBYMWYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6/c1-13-12-23(20(28)14-5-3-2-4-6-14)9-10-24(13)21(29)18(27)15-11-22-19-17(15)16(26(31)32)7-8-25(19)30/h2-8,11,13,30H,9-10,12H2,1H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 437.41 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 70896407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).