ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate

C27H23FN2O3 — CID 68858700

IUPACethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Cc2ccccc2Oc2ccc(F)cc2)n2cc(C#N)ccc12
InChIInChI=1S/C27H23FN2O3/c1-3-32-27(31)15-23-18(2)25(30-17-19(16-29)8-13-24(23)30)14-20-6-4-5-7-26(20)33-22-11-9-21(28)10-12-22/h4-13,17H,3,14-15H2,1-2H3
InChIKeyGAUNLJIJYYWPJQ-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.75
Rot. Bonds7

About ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate

ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate (PubChem CID 68858700) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate
PubChem CID68858700
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Nameethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Cc2ccccc2Oc2ccc(F)cc2)n2cc(C#N)ccc12
InChIInChI=1S/C27H23FN2O3/c1-3-32-27(31)15-23-18(2)25(30-17-19(16-29)8-13-24(23)30)14-20-6-4-5-7-26(20)33-22-11-9-21(28)10-12-22/h4-13,17H,3,14-15H2,1-2H3
InChIKeyGAUNLJIJYYWPJQ-UHFFFAOYSA-N
XLogP5.75
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159757
ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate
CID 68857016
ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate
CID 68588006
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl 2-[6-fluoro-2-methyl-3-(4-pyridin-2-ylphenyl)sulfanylindolizin-1-yl]acetate
CID 68588241
ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate
CID 69122557
ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate
CID 68693353
ethyl 2-(2-cyano-6-fluoro-3-hydroxyphenyl)acetate
CID 134653675
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
CID 68860343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate (CID 68858700) is ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate is CCOC(=O)Cc1c(C)c(Cc2ccccc2Oc2ccc(F)cc2)n2cc(C#N)ccc12.
What is the InChIKey of ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate?
The InChIKey is GAUNLJIJYYWPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-3-32-27(31)15-23-18(2)25(30-17-19(16-29)8-13-24(23)30)14-20-6-4-5-7-26(20)33-22-11-9-21(28)10-12-22/h4-13,17H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate?
ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate has a molecular weight of 442.49 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate is sourced from PubChem (CID 68858700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).