tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C20H19BrClFN2O3 — CID 67004033

IUPACtert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(c1c(Cl)ccc(F)c1O)c1cn(C(=O)OC(C)(C)C)c2ncc(Br)cc12
InChIInChI=1S/C20H19BrClFN2O3/c1-10(16-14(22)5-6-15(23)17(16)26)13-9-25(19(27)28-20(2,3)4)18-12(13)7-11(21)8-24-18/h5-10,26H,1-4H3
InChIKeyJHHOHBUDHDSEBH-UHFFFAOYSA-N
MW469.74 g/mol
LogP6.23
Rot. Bonds2

About tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 67004033) has the molecular formula C20H19BrClFN2O3 and a molecular weight of 469.74 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID67004033
Molecular FormulaC20H19BrClFN2O3
Molecular Weight469.74 g/mol
Exact Mass468.03
IUPAC Nametert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(c1c(Cl)ccc(F)c1O)c1cn(C(=O)OC(C)(C)C)c2ncc(Br)cc12
InChIInChI=1S/C20H19BrClFN2O3/c1-10(16-14(22)5-6-15(23)17(16)26)13-9-25(19(27)28-20(2,3)4)18-12(13)7-11(21)8-24-18/h5-10,26H,1-4H3
InChIKeyJHHOHBUDHDSEBH-UHFFFAOYSA-N
XLogP6.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.74
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 67004033) is tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(c1c(Cl)ccc(F)c1O)c1cn(C(=O)OC(C)(C)C)c2ncc(Br)cc12.
What is the InChIKey of tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is JHHOHBUDHDSEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN2O3/c1-10(16-14(22)5-6-15(23)17(16)26)13-9-25(19(27)28-20(2,3)4)18-12(13)7-11(21)8-24-18/h5-10,26H,1-4H3.
What are the key properties of tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 469.74 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-[1-(6-chloro-3-fluoro-2-hydroxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 67004033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).