ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

C73H55BBrN9O8S3 — CID 158112289

IUPACethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)c1csc(-n2cc(-c3cccc(-c4ccccc4)c3)c3cccnc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cccnc32)n1.O=C(O)c1csc(-n2cc(-c3cccc(-c4ccccc4)c3)c3cccnc32)n1.OB(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H19N3O2S.C23H15N3O2S.C13H10BrN3O2S.C12H11BO2/c1-2-30-24(29)22-16-31-25(27-22)28-15-21(20-12-7-13-26-23(20)28)19-11-6-10-18(14-19)17-8-4-3-5-9-17;27-22(28)20-14-29-23(25-20)26-13-19(18-10-5-11-24-21(18)26)17-9-4-8-16(12-17)15-6-2-1-3-7-15;1-2-19-12(18)10-7-20-13(16-10)17-6-9(14)8-4-3-5-15-11(8)17;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h3-16H,2H2,1H3;1-14H,(H,27,28);3-7H,2H2,1H3;1-9,14-15H
InChIKeyFQOUCJXHDZUTCK-UHFFFAOYSA-N
MW1373.21 g/mol
LogP15.96
Rot. Bonds14

About ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158112289) has the molecular formula C73H55BBrN9O8S3 and a molecular weight of 1373.21 g/mol. Its IUPAC name is ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID158112289
Molecular FormulaC73H55BBrN9O8S3
Molecular Weight1373.21 g/mol
Exact Mass1371.26
IUPAC Nameethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)c1csc(-n2cc(-c3cccc(-c4ccccc4)c3)c3cccnc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cccnc32)n1.O=C(O)c1csc(-n2cc(-c3cccc(-c4ccccc4)c3)c3cccnc32)n1.OB(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H19N3O2S.C23H15N3O2S.C13H10BrN3O2S.C12H11BO2/c1-2-30-24(29)22-16-31-25(27-22)28-15-21(20-12-7-13-26-23(20)28)19-11-6-10-18(14-19)17-8-4-3-5-9-17;27-22(28)20-14-29-23(25-20)26-13-19(18-10-5-11-24-21(18)26)17-9-4-8-16(12-17)15-6-2-1-3-7-15;1-2-19-12(18)10-7-20-13(16-10)17-6-9(14)8-4-3-5-15-11(8)17;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h3-16H,2H2,1H3;1-14H,(H,27,28);3-7H,2H2,1H3;1-9,14-15H
InChIKeyFQOUCJXHDZUTCK-UHFFFAOYSA-N
XLogP15.96
TPSA222.49 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.21
LogP ≤ 515.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

5-bromo-3-fluoro-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;3-fluoro-7H-cyclopenta[b]pyridine;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 157971816
5-Bromo-2,4-dimethyl-1,3-thiazole;6-(2,4-dimethyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyridine-3-carboxylic acid;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2,4-dimethyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158366281
4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 158856564
5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 159227813
2-[5-Methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 161438283
Cyclopenten-1-ylboronic acid;dichloropalladium;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;bis(triphenylphosphane)
CID 161535922
5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162066748

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 158112289) is ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is CCOC(=O)c1csc(-n2cc(-c3cccc(-c4ccccc4)c3)c3cccnc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cccnc32)n1.O=C(O)c1csc(-n2cc(-c3cccc(-c4ccccc4)c3)c3cccnc32)n1.OB(O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FQOUCJXHDZUTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S.C23H15N3O2S.C13H10BrN3O2S.C12H11BO2/c1-2-30-24(29)22-16-31-25(27-22)28-15-21(20-12-7-13-26-23(20)28)19-11-6-10-18(14-19)17-8-4-3-5-9-17;27-22(28)20-14-29-23(25-20)26-13-19(18-10-5-11-24-21(18)26)17-9-4-8-16(12-17)15-6-2-1-3-7-15;1-2-19-12(18)10-7-20-13(16-10)17-6-9(14)8-4-3-5-15-11(8)17;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h3-16H,2H2,1H3;1-14H,(H,27,28);3-7H,2H2,1H3;1-9,14-15H.
What are the key properties of ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1373.21 g/mol, XLogP of 15.96, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158112289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).