4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid

C13H12INO3 — CID 114604478

IUPAC4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid
SMILESCOc1ccc(-n2cc(I)cc2C(=O)O)cc1C
InChIInChI=1S/C13H12INO3/c1-8-5-10(3-4-12(8)18-2)15-7-9(14)6-11(15)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyHPBHGFWQBDLMIE-UHFFFAOYSA-N
MW357.15 g/mol
LogP3.10
Rot. Bonds3

About 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid

4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid (PubChem CID 114604478) has the molecular formula C13H12INO3 and a molecular weight of 357.15 g/mol. Its IUPAC name is 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid
PubChem CID114604478
Molecular FormulaC13H12INO3
Molecular Weight357.15 g/mol
Exact Mass356.99
IUPAC Name4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid
SMILESCOc1ccc(-n2cc(I)cc2C(=O)O)cc1C
InChIInChI=1S/C13H12INO3/c1-8-5-10(3-4-12(8)18-2)15-7-9(14)6-11(15)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyHPBHGFWQBDLMIE-UHFFFAOYSA-N
XLogP3.10
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic 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

1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid
CID 114603752
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
CID 114603225
7-methoxy-1,4-dimethylindole-2-carboxylic acid
CID 83486446
1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid
CID 114603585
1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
4-acetyl-1-(4-chloro-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 107622788
4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 114606380
4-iodo-1-(4-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 114605401
3-(4-methoxy-3-methylphenyl)benzimidazole-4-carboxylic acid
CID 115933110
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622
1-(3-bromophenyl)-5-methoxy-4-oxopyridine-2-carboxylic acid
CID 114201468
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid (CID 114604478) is 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid is COc1ccc(-n2cc(I)cc2C(=O)O)cc1C.
What is the InChIKey of 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is HPBHGFWQBDLMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO3/c1-8-5-10(3-4-12(8)18-2)15-7-9(14)6-11(15)13(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid?
4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 357.15 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).