ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate

C22H23BrN2O4 — CID 170559389

IUPACethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cn(C2CCOC2)c2ncc(Br)cc12
InChIInChI=1S/C22H23BrN2O4/c1-2-28-21(26)9-15-5-3-4-6-20(15)29-13-16-12-25(18-7-8-27-14-18)22-19(16)10-17(23)11-24-22/h3-6,10-12,18H,2,7-9,13-14H2,1H3
InChIKeyAAQPKGUEMZSXJT-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.44
Rot. Bonds7

About ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate (PubChem CID 170559389) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate
PubChem CID170559389
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Nameethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cn(C2CCOC2)c2ncc(Br)cc12
InChIInChI=1S/C22H23BrN2O4/c1-2-28-21(26)9-15-5-3-4-6-20(15)29-13-16-12-25(18-7-8-27-14-18)22-19(16)10-17(23)11-24-22/h3-6,10-12,18H,2,7-9,13-14H2,1H3
InChIKeyAAQPKGUEMZSXJT-UHFFFAOYSA-N
XLogP4.44
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate
CID 170558878
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ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate
CID 170559507
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
CID 170559451
2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid
CID 175498607
ethyl 2-(5-bromo-2-methyl-3-pyridinyl)acetate
CID 133098025
tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559367
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
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ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate
CID 170559633
[2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid
CID 170559363
ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate
CID 139561461
ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate
CID 170559178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate (CID 170559389) is ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cn(C2CCOC2)c2ncc(Br)cc12.
What is the InChIKey of ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate?
The InChIKey is AAQPKGUEMZSXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-2-28-21(26)9-15-5-3-4-6-20(15)29-13-16-12-25(18-7-8-27-14-18)22-19(16)10-17(23)11-24-22/h3-6,10-12,18H,2,7-9,13-14H2,1H3.
What are the key properties of ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate has a molecular weight of 459.34 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).