ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

C12H17NO3 — CID 166060301

IUPACethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C12H17NO3/c1-4-6-9-10(7-14)13-8(3)11(9)12(15)16-5-2/h7,13H,4-6H2,1-3H3
InChIKeyIVOBCJSQGZDTBL-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.26
Rot. Bonds5

About ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 166060301) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID166060301
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C12H17NO3/c1-4-6-9-10(7-14)13-8(3)11(9)12(15)16-5-2/h7,13H,4-6H2,1-3H3
InChIKeyIVOBCJSQGZDTBL-UHFFFAOYSA-N
XLogP2.26
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate 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

3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid
CID 54569391
diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate
CID 91392607
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate
CID 16679736
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (CID 166060301) is ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C=O)[nH]c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is IVOBCJSQGZDTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-6-9-10(7-14)13-8(3)11(9)12(15)16-5-2/h7,13H,4-6H2,1-3H3.
What are the key properties of ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 166060301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).