4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one

C24H23N5O4 — CID 25214338

IUPAC4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one
SMILESCC(=O)CCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3nc2-c2ccc(CCC(C)=O)[nH]2)[nH]1
InChIInChI=1S/C24H23N5O4/c1-14(30)3-5-16-7-10-20(25-16)23-24(21-11-8-17(26-21)6-4-15(2)31)28-22-13-18(29(32)33)9-12-19(22)27-23/h7-13,25-26H,3-6H2,1-2H3
InChIKeyVXGQIYUMBCZMDS-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.57
Rot. Bonds9

About 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one

4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one (PubChem CID 25214338) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one
PubChem CID25214338
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one
SMILESCC(=O)CCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3nc2-c2ccc(CCC(C)=O)[nH]2)[nH]1
InChIInChI=1S/C24H23N5O4/c1-14(30)3-5-16-7-10-20(25-16)23-24(21-11-8-17(26-21)6-4-15(2)31)28-22-13-18(29(32)33)9-12-19(22)27-23/h7-13,25-26H,3-6H2,1-2H3
InChIKeyVXGQIYUMBCZMDS-UHFFFAOYSA-N
XLogP4.57
TPSA134.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-methyl-6-nitroquinoxaline
CID 142123651
2,3-bis(4-methylphenyl)-6-nitroquinoxaline
CID 2970023
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
CID 135932530
(E)-2-[3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-nitroquinoxalin-2-yl]-1-(4-methylphenyl)ethenol
CID 135403093
(Z)-2-[3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-nitroquinoxalin-2-yl]-1-(4-methylphenyl)ethenol
CID 135481380
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
CID 1249564
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-7-nitroquinoline-3-carboxylate
CID 167448709
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one?
The IUPAC name of 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one (CID 25214338) is 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one.
What is the SMILES notation for 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one?
The canonical SMILES for 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one is CC(=O)CCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3nc2-c2ccc(CCC(C)=O)[nH]2)[nH]1.
What is the InChIKey of 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one?
The InChIKey is VXGQIYUMBCZMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-14(30)3-5-16-7-10-20(25-16)23-24(21-11-8-17(26-21)6-4-15(2)31)28-22-13-18(29(32)33)9-12-19(22)27-23/h7-13,25-26H,3-6H2,1-2H3.
What are the key properties of 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one?
4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one has a molecular weight of 445.48 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-nitro-3-[5-(3-oxobutyl)-1H-pyrrol-2-yl]quinoxalin-2-yl]-1H-pyrrol-2-yl]butan-2-one is sourced from PubChem (CID 25214338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).