ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate

C19H16FNO2 — CID 67355654

IUPACethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)c1cc(F)c2[nH]ccc2c1
InChIInChI=1S/C19H16FNO2/c1-2-23-18(22)12-16(13-6-4-3-5-7-13)15-10-14-8-9-21-19(14)17(20)11-15/h3-12,21H,2H2,1H3/b16-12+
InChIKeyVVQQDNJLLQGKJC-FOWTUZBSSA-N
MW309.34 g/mol
LogP4.30
Rot. Bonds4

About ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate

ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate (PubChem CID 67355654) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate
PubChem CID67355654
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Nameethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)c1cc(F)c2[nH]ccc2c1
InChIInChI=1S/C19H16FNO2/c1-2-23-18(22)12-16(13-6-4-3-5-7-13)15-10-14-8-9-21-19(14)17(20)11-15/h3-12,21H,2H2,1H3/b16-12+
InChIKeyVVQQDNJLLQGKJC-FOWTUZBSSA-N
XLogP4.30
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate (CID 67355654) is ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate is CCOC(=O)/C=C(\c1ccccc1)c1cc(F)c2[nH]ccc2c1.
What is the InChIKey of ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate?
The InChIKey is VVQQDNJLLQGKJC-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H16FNO2/c1-2-23-18(22)12-16(13-6-4-3-5-7-13)15-10-14-8-9-21-19(14)17(20)11-15/h3-12,21H,2H2,1H3/b16-12+.
What are the key properties of ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate?
ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate has a molecular weight of 309.34 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 67355654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).