ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate

C14H14N2O2 — CID 177345396

IUPACethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cccnc2)[nH]1
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)8-6-12-5-7-13(16-12)11-4-3-9-15-10-11/h3-10,16H,2H2,1H3/b8-6+
InChIKeyWQFLQBGNZYLQOS-SOFGYWHQSA-N
MW242.28 g/mol
LogP2.65
Rot. Bonds4

About ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate

ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 177345396) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate
PubChem CID177345396
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nameethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cccnc2)[nH]1
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)8-6-12-5-7-13(16-12)11-4-3-9-15-10-11/h3-10,16H,2H2,1H3/b8-6+
InChIKeyWQFLQBGNZYLQOS-SOFGYWHQSA-N
XLogP2.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1-methyl-5-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 91001868
ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
CID 101198213
ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate
CID 44548160
ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl 3-pyrazin-2-ylprop-2-enoate
CID 123243841
ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
CID 88943025
ethyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-pyridin-3-yloxyphenyl]prop-2-enoate
CID 70342150
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804
propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856
ethyl (E)-3-(pyridine-3-carbonylamino)prop-2-enoate
CID 102078444
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate (CID 177345396) is ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2cccnc2)[nH]1.
What is the InChIKey of ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is WQFLQBGNZYLQOS-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-18-14(17)8-6-12-5-7-13(16-12)11-4-3-9-15-10-11/h3-10,16H,2H2,1H3/b8-6+.
What are the key properties of ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate?
ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 242.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 177345396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).