ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate

C21H18N2O3 — CID 13057464

IUPACethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c(OC)c(-c2ccccc2)c2ccccn12
InChIInChI=1S/C21H18N2O3/c1-3-26-21(24)16(14-22)13-18-20(25-2)19(15-9-5-4-6-10-15)17-11-7-8-12-23(17)18/h4-13H,3H2,1-2H3/b16-13+
InChIKeyFKJFXPVSVBYPQS-DTQAZKPQSA-N
MW346.39 g/mol
LogP4.08
Rot. Bonds5

About ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate (PubChem CID 13057464) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate
PubChem CID13057464
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Nameethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c(OC)c(-c2ccccc2)c2ccccn12
InChIInChI=1S/C21H18N2O3/c1-3-26-21(24)16(14-22)13-18-20(25-2)19(15-9-5-4-6-10-15)17-11-7-8-12-23(17)18/h4-13H,3H2,1-2H3/b16-13+
InChIKeyFKJFXPVSVBYPQS-DTQAZKPQSA-N
XLogP4.08
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate (CID 13057464) is ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1c(OC)c(-c2ccccc2)c2ccccn12.
What is the InChIKey of ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate?
The InChIKey is FKJFXPVSVBYPQS-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-3-26-21(24)16(14-22)13-18-20(25-2)19(15-9-5-4-6-10-15)17-11-7-8-12-23(17)18/h4-13H,3H2,1-2H3/b16-13+.
What are the key properties of ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate has a molecular weight of 346.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate is sourced from PubChem (CID 13057464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).