ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate

C18H13ClN2O2 — CID 72701127

IUPACethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Cl)c2)c(C#N)n2ccccc12
InChIInChI=1S/C18H13ClN2O2/c1-2-23-18(22)17-14-8-3-4-9-21(14)15(11-20)16(17)12-6-5-7-13(19)10-12/h3-10H,2H2,1H3
InChIKeyQSYPGDUCWBIEDR-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.31
Rot. Bonds3

About ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate

ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate (PubChem CID 72701127) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate
PubChem CID72701127
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Nameethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Cl)c2)c(C#N)n2ccccc12
InChIInChI=1S/C18H13ClN2O2/c1-2-23-18(22)17-14-8-3-4-9-21(14)15(11-20)16(17)12-6-5-7-13(19)10-12/h3-10H,2H2,1H3
InChIKeyQSYPGDUCWBIEDR-UHFFFAOYSA-N
XLogP4.31
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate (CID 72701127) is ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate is CCOC(=O)c1c(-c2cccc(Cl)c2)c(C#N)n2ccccc12.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate?
The InChIKey is QSYPGDUCWBIEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c1-2-23-18(22)17-14-8-3-4-9-21(14)15(11-20)16(17)12-6-5-7-13(19)10-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate?
ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate has a molecular weight of 324.77 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate is sourced from PubChem (CID 72701127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).