ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate

C21H19ClN2O2 — CID 69122557

IUPACethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Cc2ccc(Cl)cc2)c2cc(C#N)ccn12
InChIInChI=1S/C21H19ClN2O2/c1-3-26-21(25)12-19-14(2)18(10-15-4-6-17(22)7-5-15)20-11-16(13-23)8-9-24(19)20/h4-9,11H,3,10,12H2,1-2H3
InChIKeyLRINEPRLOIDQDE-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.47
Rot. Bonds5

About ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate

ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate (PubChem CID 69122557) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate
PubChem CID69122557
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Nameethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Cc2ccc(Cl)cc2)c2cc(C#N)ccn12
InChIInChI=1S/C21H19ClN2O2/c1-3-26-21(25)12-19-14(2)18(10-15-4-6-17(22)7-5-15)20-11-16(13-23)8-9-24(19)20/h4-9,11H,3,10,12H2,1-2H3
InChIKeyLRINEPRLOIDQDE-UHFFFAOYSA-N
XLogP4.47
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate
CID 69122629
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate
CID 14294107
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2-[3-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134654914
ethyl 2-[3-(chloromethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 165345328
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
CID 63088722
ethyl 2-[3-chloro-4-(2-chloro-5-cyanophenoxy)phenyl]acetate
CID 58856155
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate (CID 69122557) is ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate is CCOC(=O)Cc1c(C)c(Cc2ccc(Cl)cc2)c2cc(C#N)ccn12.
What is the InChIKey of ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate?
The InChIKey is LRINEPRLOIDQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-3-26-21(25)12-19-14(2)18(10-15-4-6-17(22)7-5-15)20-11-16(13-23)8-9-24(19)20/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate?
ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate has a molecular weight of 366.85 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate is sourced from PubChem (CID 69122557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).