ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate

C20H18BrNO3 — CID 155813898

IUPACethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cc(C)cc(C)c12
InChIInChI=1S/C20H18BrNO3/c1-4-25-20(24)16-10-17(19(23)14-5-7-15(21)8-6-14)22-11-12(2)9-13(3)18(16)22/h5-11H,4H2,1-3H3
InChIKeyJHKRKIVECONTPW-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.73
Rot. Bonds4

About ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate

ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate (PubChem CID 155813898) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate
PubChem CID155813898
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Nameethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cc(C)cc(C)c12
InChIInChI=1S/C20H18BrNO3/c1-4-25-20(24)16-10-17(19(23)14-5-7-15(21)8-6-14)22-11-12(2)9-13(3)18(16)22/h5-11H,4H2,1-3H3
InChIKeyJHKRKIVECONTPW-UHFFFAOYSA-N
XLogP4.73
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate?
The IUPAC name of ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate (CID 155813898) is ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cc(C)cc(C)c12.
What is the InChIKey of ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate?
The InChIKey is JHKRKIVECONTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-4-25-20(24)16-10-17(19(23)14-5-7-15(21)8-6-14)22-11-12(2)9-13(3)18(16)22/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate?
ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate is sourced from PubChem (CID 155813898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).