1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione

C30H26ClN3O3 — CID 2485040

IUPAC1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3c(=O)c(=O)n(Cc4ccccc4)c4ccc(Cl)cc43)c2C)cc1
InChIInChI=1S/C30H26ClN3O3/c1-19-9-12-24(13-10-19)34-20(2)15-25(21(34)3)28(35)18-33-27-16-23(31)11-14-26(27)32(29(36)30(33)37)17-22-7-5-4-6-8-22/h4-16H,17-18H2,1-3H3
InChIKeySXRFTKHWYBGZAC-UHFFFAOYSA-N
MW512.01 g/mol
LogP5.46
Rot. Bonds6

About 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione

1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione (PubChem CID 2485040) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione.

Molecular Properties

Compound Name1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione
PubChem CID2485040
Molecular FormulaC30H26ClN3O3
Molecular Weight512.01 g/mol
Exact Mass511.17
IUPAC Name1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3c(=O)c(=O)n(Cc4ccccc4)c4ccc(Cl)cc43)c2C)cc1
InChIInChI=1S/C30H26ClN3O3/c1-19-9-12-24(13-10-19)34-20(2)15-25(21(34)3)28(35)18-33-27-16-23(31)11-14-26(27)32(29(36)30(33)37)17-22-7-5-4-6-8-22/h4-16H,17-18H2,1-3H3
InChIKeySXRFTKHWYBGZAC-UHFFFAOYSA-N
XLogP5.46
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-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-benzyl-6-chloro-4-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]quinoxaline-2,3-dione
CID 2418759
5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 4883549
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 4214664
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
10-benzyl-2-chloro-7-methylacridin-9-one
CID 139792411
(5R)-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2121476
2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxo-N-phenylacetamide
CID 22515358
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione?
The IUPAC name of 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione (CID 2485040) is 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione.
What is the SMILES notation for 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione?
The canonical SMILES for 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione is Cc1ccc(-n2c(C)cc(C(=O)Cn3c(=O)c(=O)n(Cc4ccccc4)c4ccc(Cl)cc43)c2C)cc1.
What is the InChIKey of 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione?
The InChIKey is SXRFTKHWYBGZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-19-9-12-24(13-10-19)34-20(2)15-25(21(34)3)28(35)18-33-27-16-23(31)11-14-26(27)32(29(36)30(33)37)17-22-7-5-4-6-8-22/h4-16H,17-18H2,1-3H3.
What are the key properties of 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione?
1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione has a molecular weight of 512.01 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione is sourced from PubChem (CID 2485040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).