2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid

C16H16N2O4 — CID 163857294

IUPAC2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid
SMILESCc1ccc(NC(=O)c2cc(C(=O)C(=O)O)cn2C)cc1C
InChIInChI=1S/C16H16N2O4/c1-9-4-5-12(6-10(9)2)17-15(20)13-7-11(8-18(13)3)14(19)16(21)22/h4-8H,1-3H3,(H,17,20)(H,21,22)
InChIKeyOZJYKNBTXBOIIA-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.16
Rot. Bonds4

About 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid

2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid (PubChem CID 163857294) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid
PubChem CID163857294
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid
SMILESCc1ccc(NC(=O)c2cc(C(=O)C(=O)O)cn2C)cc1C
InChIInChI=1S/C16H16N2O4/c1-9-4-5-12(6-10(9)2)17-15(20)13-7-11(8-18(13)3)14(19)16(21)22/h4-8H,1-3H3,(H,17,20)(H,21,22)
InChIKeyOZJYKNBTXBOIIA-UHFFFAOYSA-N
XLogP2.16
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid 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

4-bromo-N-(3,4-dimethylphenyl)-1-methylpyrrole-2-carboxamide
CID 43410978
4-(2-anilino-2-oxoacetyl)-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 130408553
N-(3,4-dimethylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685886
3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 43350862
4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 60698312
4-bromo-1-methyl-N-(4-methyl-3-nitrophenyl)pyrrole-2-carboxamide
CID 43411085
N,N'-bis(3,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967928
5-[(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylic acid
CID 104607082
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide
CID 157060203
4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 28740773
4-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498518
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid (CID 163857294) is 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid is Cc1ccc(NC(=O)c2cc(C(=O)C(=O)O)cn2C)cc1C.
What is the InChIKey of 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid?
The InChIKey is OZJYKNBTXBOIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-4-5-12(6-10(9)2)17-15(20)13-7-11(8-18(13)3)14(19)16(21)22/h4-8H,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid?
2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid has a molecular weight of 300.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 163857294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).