ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide

C35H33BrN2O8 — CID 164946316

IUPACethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide
SMILESCCOC(=O)c1cc(C(=O)c2cc(OC)cc(OC)c2)n2ccc(-c3cc[n+](CC(=O)c4cc(OC)cc(OC)c4)cc3)cc12.[Br-]
InChIInChI=1S/C35H33N2O8.BrH/c1-6-45-35(40)30-20-32(34(39)25-15-28(43-4)19-29(16-25)44-5)37-12-9-23(17-31(30)37)22-7-10-36(11-8-22)21-33(38)24-13-26(41-2)18-27(14-24)42-3;/h7-20H,6,21H2,1-5H3;1H/q+1;/p-1
InChIKeyYFGNNMZVTONAHM-UHFFFAOYSA-M
MW689.56 g/mol
LogP2.22
Rot. Bonds12

About ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide

ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide (PubChem CID 164946316) has the molecular formula C35H33BrN2O8 and a molecular weight of 689.56 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide
PubChem CID164946316
Molecular FormulaC35H33BrN2O8
Molecular Weight689.56 g/mol
Exact Mass688.14
IUPAC Nameethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide
SMILESCCOC(=O)c1cc(C(=O)c2cc(OC)cc(OC)c2)n2ccc(-c3cc[n+](CC(=O)c4cc(OC)cc(OC)c4)cc3)cc12.[Br-]
InChIInChI=1S/C35H33N2O8.BrH/c1-6-45-35(40)30-20-32(34(39)25-15-28(43-4)19-29(16-25)44-5)37-12-9-23(17-31(30)37)22-7-10-36(11-8-22)21-33(38)24-13-26(41-2)18-27(14-24)42-3;/h7-20H,6,21H2,1-5H3;1H/q+1;/p-1
InChIKeyYFGNNMZVTONAHM-UHFFFAOYSA-M
XLogP2.22
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.56
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
CID 101053717
ethyl 7-amino-3-(4-methoxybenzoyl)indolizine-1-carboxylate
CID 171462969
ethyl 7-benzoyl-3-(3-methoxybenzoyl)indolizine-1-carboxylate
CID 4052671
ethyl 3-(4-methoxybenzoyl)-7-(trifluoromethyl)indolizine-1-carboxylate
CID 170530629
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043147
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
ethyl 7-methoxy-1-(4-phenylbenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 45051074
ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide?
The IUPAC name of ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide (CID 164946316) is ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide.
What is the SMILES notation for ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide?
The canonical SMILES for ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide is CCOC(=O)c1cc(C(=O)c2cc(OC)cc(OC)c2)n2ccc(-c3cc[n+](CC(=O)c4cc(OC)cc(OC)c4)cc3)cc12.[Br-].
What is the InChIKey of ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide?
The InChIKey is YFGNNMZVTONAHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H33N2O8.BrH/c1-6-45-35(40)30-20-32(34(39)25-15-28(43-4)19-29(16-25)44-5)37-12-9-23(17-31(30)37)22-7-10-36(11-8-22)21-33(38)24-13-26(41-2)18-27(14-24)42-3;/h7-20H,6,21H2,1-5H3;1H/q+1;/p-1.
What are the key properties of ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide?
ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide has a molecular weight of 689.56 g/mol, XLogP of 2.22, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethoxybenzoyl)-7-[1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide is sourced from PubChem (CID 164946316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).