ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate

C13H15NO3 — CID 132580475

IUPACethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate
SMILESC=CCn1c(C=O)ccc1/C=C/C(=O)OCC
InChIInChI=1S/C13H15NO3/c1-3-9-14-11(5-6-12(14)10-15)7-8-13(16)17-4-2/h3,5-8,10H,1,4,9H2,2H3/b8-7+
InChIKeyIVOXDEZBOKRTPH-BQYQJAHWSA-N
MW233.27 g/mol
LogP2.06
Rot. Bonds6

About ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate

ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate (PubChem CID 132580475) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate
PubChem CID132580475
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate
SMILESC=CCn1c(C=O)ccc1/C=C/C(=O)OCC
InChIInChI=1S/C13H15NO3/c1-3-9-14-11(5-6-12(14)10-15)7-8-13(16)17-4-2/h3,5-8,10H,1,4,9H2,2H3/b8-7+
InChIKeyIVOXDEZBOKRTPH-BQYQJAHWSA-N
XLogP2.06
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate 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

ethyl (E)-3-(5-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 122163598
ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 11148447
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
ethyl (E)-3-[8-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-phenylindolizin-3-yl]prop-2-enoate
CID 71559632
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate
CID 83764574
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 55305010
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate (CID 132580475) is ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate is C=CCn1c(C=O)ccc1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate?
The InChIKey is IVOXDEZBOKRTPH-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-9-14-11(5-6-12(14)10-15)7-8-13(16)17-4-2/h3,5-8,10H,1,4,9H2,2H3/b8-7+.
What are the key properties of ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate?
ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 132580475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).