ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate

C33H23N3O2 — CID 132534752

IUPACethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2nc3ccccc3nc2C#Cc2ccccc2)c2ccccn12
InChIInChI=1S/C33H23N3O2/c1-2-38-33(37)32-29(24-15-7-4-8-16-24)30(28-19-11-12-22-36(28)32)31-27(21-20-23-13-5-3-6-14-23)34-25-17-9-10-18-26(25)35-31/h3-19,22H,2H2,1H3
InChIKeyJQOFIVIHHNXHAK-UHFFFAOYSA-N
MW493.57 g/mol
LogP6.79
Rot. Bonds4

About ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate

ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate (PubChem CID 132534752) has the molecular formula C33H23N3O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate
PubChem CID132534752
Molecular FormulaC33H23N3O2
Molecular Weight493.57 g/mol
Exact Mass493.18
IUPAC Nameethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2nc3ccccc3nc2C#Cc2ccccc2)c2ccccn12
InChIInChI=1S/C33H23N3O2/c1-2-38-33(37)32-29(24-15-7-4-8-16-24)30(28-19-11-12-22-36(28)32)31-27(21-20-23-13-5-3-6-14-23)34-25-17-9-10-18-26(25)35-31/h3-19,22H,2H2,1H3
InChIKeyJQOFIVIHHNXHAK-UHFFFAOYSA-N
XLogP6.79
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate?
The IUPAC name of ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate (CID 132534752) is ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate?
The canonical SMILES for ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(-c2nc3ccccc3nc2C#Cc2ccccc2)c2ccccn12.
What is the InChIKey of ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate?
The InChIKey is JQOFIVIHHNXHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O2/c1-2-38-33(37)32-29(24-15-7-4-8-16-24)30(28-19-11-12-22-36(28)32)31-27(21-20-23-13-5-3-6-14-23)34-25-17-9-10-18-26(25)35-31/h3-19,22H,2H2,1H3.
What are the key properties of ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate?
ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate is sourced from PubChem (CID 132534752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).