1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid

C13H12INO4 — CID 114603752

IUPAC1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid
SMILESCOc1cc(OC)cc(-n2cc(I)cc2C(=O)O)c1
InChIInChI=1S/C13H12INO4/c1-18-10-4-9(5-11(6-10)19-2)15-7-8(14)3-12(15)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyDXKPNPCRVZAUSK-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.80
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid

1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid (PubChem CID 114603752) has the molecular formula C13H12INO4 and a molecular weight of 373.15 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid
PubChem CID114603752
Molecular FormulaC13H12INO4
Molecular Weight373.15 g/mol
Exact Mass372.98
IUPAC Name1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid
SMILESCOc1cc(OC)cc(-n2cc(I)cc2C(=O)O)c1
InChIInChI=1S/C13H12INO4/c1-18-10-4-9(5-11(6-10)19-2)15-7-8(14)3-12(15)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyDXKPNPCRVZAUSK-UHFFFAOYSA-N
XLogP2.80
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid
CID 114604478
4-iodo-1-(4-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 114605401
4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid
CID 114605986
1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid
CID 114605600
1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid
CID 114603585
1,3,5-trimethoxybenzene;urea
CID 174919725
1-(2-chloro-4-fluorophenyl)-4-iodopyrrole-2-carboxylic acid
CID 114603399
2-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]acetamide
CID 69033368
(3,5-dimethoxyphenyl)-(4-iodophenyl)methanone
CID 24723154
7-methoxy-1-methyl-4-oxoquinoline-2-carboxylic acid
CID 82243051
3-amino-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 83864095
4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid
CID 114606034

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid (CID 114603752) is 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid is COc1cc(OC)cc(-n2cc(I)cc2C(=O)O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid?
The InChIKey is DXKPNPCRVZAUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4/c1-18-10-4-9(5-11(6-10)19-2)15-7-8(14)3-12(15)13(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid?
1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid has a molecular weight of 373.15 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid is sourced from PubChem (CID 114603752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).