ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate

C13H12FNO2 — CID 171922360

IUPACethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H12FNO2/c1-2-17-13(16)6-3-9-8-15-12-5-4-10(14)7-11(9)12/h3-8,15H,2H2,1H3/b6-3+
InChIKeyGZYCAFYXZCJHBY-ZZXKWVIFSA-N
MW233.24 g/mol
LogP2.88
Rot. Bonds3

About ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate

ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate (PubChem CID 171922360) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
PubChem CID171922360
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Nameethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H12FNO2/c1-2-17-13(16)6-3-9-8-15-12-5-4-10(14)7-11(9)12/h3-8,15H,2H2,1H3/b6-3+
InChIKeyGZYCAFYXZCJHBY-ZZXKWVIFSA-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-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 67094393
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
CID 123310892
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate
CID 18975296
ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
CID 24806982
3-(6-fluoro-1H-indol-3-yl)prop-2-enamide
CID 169482966

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate (CID 171922360) is ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1c[nH]c2ccc(F)cc12.
What is the InChIKey of ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate?
The InChIKey is GZYCAFYXZCJHBY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-2-17-13(16)6-3-9-8-15-12-5-4-10(14)7-11(9)12/h3-8,15H,2H2,1H3/b6-3+.
What are the key properties of ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate?
ethyl (E)-3-(5-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 (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 171922360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).