ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate

C36H26Br2N2O6 — CID 101053717

IUPACethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccc(-c3ccn4c(C(=O)c5ccc(Br)cc5)cc(C(=O)OCC)c4c3)cc12
InChIInChI=1S/C36H26Br2N2O6/c1-3-45-35(43)27-19-31(33(41)21-5-9-25(37)10-6-21)39-15-13-23(17-29(27)39)24-14-16-40-30(18-24)28(36(44)46-4-2)20-32(40)34(42)22-7-11-26(38)12-8-22/h5-20H,3-4H2,1-2H3
InChIKeyFNGCHCGSPJDLFN-UHFFFAOYSA-N
MW742.42 g/mol
LogP8.20
Rot. Bonds9

About ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate

ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate (PubChem CID 101053717) has the molecular formula C36H26Br2N2O6 and a molecular weight of 742.42 g/mol. Its IUPAC name is ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
PubChem CID101053717
Molecular FormulaC36H26Br2N2O6
Molecular Weight742.42 g/mol
Exact Mass740.02
IUPAC Nameethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccc(-c3ccn4c(C(=O)c5ccc(Br)cc5)cc(C(=O)OCC)c4c3)cc12
InChIInChI=1S/C36H26Br2N2O6/c1-3-45-35(43)27-19-31(33(41)21-5-9-25(37)10-6-21)39-15-13-23(17-29(27)39)24-14-16-40-30(18-24)28(36(44)46-4-2)20-32(40)34(42)22-7-11-26(38)12-8-22/h5-20H,3-4H2,1-2H3
InChIKeyFNGCHCGSPJDLFN-UHFFFAOYSA-N
XLogP8.20
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.42
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
ethyl 7-amino-3-(4-methoxybenzoyl)indolizine-1-carboxylate
CID 171462969
ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 980306
ethyl 3-(4-methoxybenzoyl)-7-(trifluoromethyl)indolizine-1-carboxylate
CID 170530629
ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide
CID 164946316
ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 7-benzoyl-3-(3-methoxybenzoyl)indolizine-1-carboxylate
CID 4052671
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517
ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3461787
[1-benzoyl-3-(4-bromobenzoyl)indolizin-7-yl]-phenylmethanone
CID 3248899
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4280668
ethyl 3-(2,4-dimethoxyphenyl)-7-(4-methoxybenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4180564

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate?
The IUPAC name of ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate (CID 101053717) is ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccc(-c3ccn4c(C(=O)c5ccc(Br)cc5)cc(C(=O)OCC)c4c3)cc12.
What is the InChIKey of ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate?
The InChIKey is FNGCHCGSPJDLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26Br2N2O6/c1-3-45-35(43)27-19-31(33(41)21-5-9-25(37)10-6-21)39-15-13-23(17-29(27)39)24-14-16-40-30(18-24)28(36(44)46-4-2)20-32(40)34(42)22-7-11-26(38)12-8-22/h5-20H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate?
ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate has a molecular weight of 742.42 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate is sourced from PubChem (CID 101053717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).