[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C23H21N3O4 — CID 2462624

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)n1-c1ccccc1
InChIInChI=1S/C23H21N3O4/c1-15-12-18(16(2)26(15)17-8-4-3-5-9-17)23(29)30-14-22(28)25-13-21(27)24-19-10-6-7-11-20(19)25/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyLKKGSNUSKFZJJM-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.24
Rot. Bonds4

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2462624) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2462624
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)n1-c1ccccc1
InChIInChI=1S/C23H21N3O4/c1-15-12-18(16(2)26(15)17-8-4-3-5-9-17)23(29)30-14-22(28)25-13-21(27)24-19-10-6-7-11-20(19)25/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyLKKGSNUSKFZJJM-UHFFFAOYSA-N
XLogP3.24
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2-Amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2386871
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2411157
[2-(4-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672444
[2-Oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] 2-methylquinoline-4-carboxylate
CID 2084851
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2367818
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2369167
[2-(2-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
[2-(N-ethylanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672547
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9389751
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 25102651
Ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate
CID 45107089
(2-Morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2118031

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2462624) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)n1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is LKKGSNUSKFZJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15-12-18(16(2)26(15)17-8-4-3-5-9-17)23(29)30-14-22(28)25-13-21(27)24-19-10-6-7-11-20(19)25/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2462624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).