1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid

C15H14INO3 — CID 87678116

IUPAC1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1I
InChIInChI=1S/C15H14INO3/c1-2-11-13(15(19)20)12(9-18)17(14(11)16)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,19,20)
InChIKeyGVNGBNJSFNTQJN-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.21
Rot. Bonds5

About 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid

1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid (PubChem CID 87678116) has the molecular formula C15H14INO3 and a molecular weight of 383.19 g/mol. Its IUPAC name is 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid
PubChem CID87678116
Molecular FormulaC15H14INO3
Molecular Weight383.19 g/mol
Exact Mass383.00
IUPAC Name1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1I
InChIInChI=1S/C15H14INO3/c1-2-11-13(15(19)20)12(9-18)17(14(11)16)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,19,20)
InChIKeyGVNGBNJSFNTQJN-UHFFFAOYSA-N
XLogP3.21
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid (CID 87678116) is 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid is CCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1I.
What is the InChIKey of 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid?
The InChIKey is GVNGBNJSFNTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO3/c1-2-11-13(15(19)20)12(9-18)17(14(11)16)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,19,20).
What are the key properties of 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid?
1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid has a molecular weight of 383.19 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid is sourced from PubChem (CID 87678116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).