ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate

C24H18BrNO3 — CID 67106331

IUPACethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(-c2ccc(Br)cc2)c(-c2ccccc2)c2ccccn12
InChIInChI=1S/C24H18BrNO3/c1-2-29-24(28)23(27)22-21(17-11-13-18(25)14-12-17)20(16-8-4-3-5-9-16)19-10-6-7-15-26(19)22/h3-15H,2H2,1H3
InChIKeyRDQXRMJODBBORQ-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.78
Rot. Bonds5

About ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate

ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate (PubChem CID 67106331) has the molecular formula C24H18BrNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate
PubChem CID67106331
Molecular FormulaC24H18BrNO3
Molecular Weight448.32 g/mol
Exact Mass447.05
IUPAC Nameethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(-c2ccc(Br)cc2)c(-c2ccccc2)c2ccccn12
InChIInChI=1S/C24H18BrNO3/c1-2-29-24(28)23(27)22-21(17-11-13-18(25)14-12-17)20(16-8-4-3-5-9-16)19-10-6-7-15-26(19)22/h3-15H,2H2,1H3
InChIKeyRDQXRMJODBBORQ-UHFFFAOYSA-N
XLogP5.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoacetate
CID 75480680
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 5-methyl-6,8-diphenylindolizine-7-carboxylate
CID 71764017
methyl 2-(4-bromophenyl)-3-methylindolizine-1-carboxylate
CID 102142816
ethyl 3-benzyl-2-phenylindolizine-1-carboxylate
CID 138982589
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 2-phenyl-1-[3-(2-phenylethynyl)quinoxalin-2-yl]indolizine-3-carboxylate
CID 132534752
ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate
CID 13057464
ethyl 2-(4-bromophenyl)indolizine-1-carboxylate
CID 2763725
ethyl 2-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 131383872
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate (CID 67106331) is ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1c(-c2ccc(Br)cc2)c(-c2ccccc2)c2ccccn12.
What is the InChIKey of ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate?
The InChIKey is RDQXRMJODBBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO3/c1-2-29-24(28)23(27)22-21(17-11-13-18(25)14-12-17)20(16-8-4-3-5-9-16)19-10-6-7-15-26(19)22/h3-15H,2H2,1H3.
What are the key properties of ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate?
ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate has a molecular weight of 448.32 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate is sourced from PubChem (CID 67106331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).