ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate

C24H21N5O7 — CID 22449294

IUPACethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C(=O)NCc4ccccc4)c3)cc21
InChIInChI=1S/C24H21N5O7/c1-2-36-21(30)14-28-18-11-19(20(29(34)35)10-17(18)26-23(32)24(28)33)27-9-8-16(13-27)22(31)25-12-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,25,31)(H,26,32)
InChIKeyRPMNDSABAXPUBI-UHFFFAOYSA-N
MW491.46 g/mol
LogP1.88
Rot. Bonds8

About ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate

ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate (PubChem CID 22449294) has the molecular formula C24H21N5O7 and a molecular weight of 491.46 g/mol. Its IUPAC name is ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate
PubChem CID22449294
Molecular FormulaC24H21N5O7
Molecular Weight491.46 g/mol
Exact Mass491.14
IUPAC Nameethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C(=O)NCc4ccccc4)c3)cc21
InChIInChI=1S/C24H21N5O7/c1-2-36-21(30)14-28-18-11-19(20(29(34)35)10-17(18)26-23(32)24(28)33)27-9-8-16(13-27)22(31)25-12-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,25,31)(H,26,32)
InChIKeyRPMNDSABAXPUBI-UHFFFAOYSA-N
XLogP1.88
TPSA158.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 15484802
N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide
CID 22097104
2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
CID 22100145
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide
CID 67665383
1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea
CID 22100084
2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 15840186
1-ethyl-N-[(3-methylphenyl)methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 33279242
1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid
CID 22449302
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 18695425
ethyl 2-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)acetate
CID 67641154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate?
The IUPAC name of ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate (CID 22449294) is ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate?
The canonical SMILES for ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate is CCOC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C(=O)NCc4ccccc4)c3)cc21.
What is the InChIKey of ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate?
The InChIKey is RPMNDSABAXPUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O7/c1-2-36-21(30)14-28-18-11-19(20(29(34)35)10-17(18)26-23(32)24(28)33)27-9-8-16(13-27)22(31)25-12-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,25,31)(H,26,32).
What are the key properties of ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate?
ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate has a molecular weight of 491.46 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate is sourced from PubChem (CID 22449294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).