ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate

C13H12FNO2 — CID 123310892

IUPACethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c[nH]c2cccc(F)c12
InChIInChI=1S/C13H12FNO2/c1-2-17-12(16)7-6-9-8-15-11-5-3-4-10(14)13(9)11/h3-8,15H,2H2,1H3
InChIKeyGHZYTBHXWLWMBF-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.88
Rot. Bonds3

About ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate

ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate (PubChem CID 123310892) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
PubChem CID123310892
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Nameethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c[nH]c2cccc(F)c12
InChIInChI=1S/C13H12FNO2/c1-2-17-12(16)7-6-9-8-15-11-5-3-4-10(14)13(9)11/h3-8,15H,2H2,1H3
InChIKeyGHZYTBHXWLWMBF-UHFFFAOYSA-N
XLogP2.88
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 67094393
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl (E)-3-[3-fluoro-2-(2-methoxypropyl)phenyl]prop-2-enoate
CID 102199704
ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate
CID 142420383
ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane
CID 159629567
ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
CID 54059630
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
ethyl 3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480024

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate (CID 123310892) is ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate is CCOC(=O)C=Cc1c[nH]c2cccc(F)c12.
What is the InChIKey of ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate?
The InChIKey is GHZYTBHXWLWMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-2-17-12(16)7-6-9-8-15-11-5-3-4-10(14)13(9)11/h3-8,15H,2H2,1H3.
What are the key properties of ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate?
ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate has a molecular weight of 233.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 123310892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).