1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate

C15H17BrN2O5 — CID 73013556

IUPAC1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2cc(O)c(Br)nc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H17BrN2O5/c1-5-22-13(20)9-6-8-7-10(19)11(16)17-12(8)18(9)14(21)23-15(2,3)4/h6-7,19H,5H2,1-4H3
InChIKeyHDIKAJKBHUFMFS-UHFFFAOYSA-N
MW385.21 g/mol
LogP3.46
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate (PubChem CID 73013556) has the molecular formula C15H17BrN2O5 and a molecular weight of 385.21 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate
PubChem CID73013556
Molecular FormulaC15H17BrN2O5
Molecular Weight385.21 g/mol
Exact Mass384.03
IUPAC Name1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2cc(O)c(Br)nc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H17BrN2O5/c1-5-22-13(20)9-6-8-7-10(19)11(16)17-12(8)18(9)14(21)23-15(2,3)4/h6-7,19H,5H2,1-4H3
InChIKeyHDIKAJKBHUFMFS-UHFFFAOYSA-N
XLogP3.46
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate (CID 73013556) is 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate is CCOC(=O)c1cc2cc(O)c(Br)nc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
The InChIKey is HDIKAJKBHUFMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O5/c1-5-22-13(20)9-6-8-7-10(19)11(16)17-12(8)18(9)14(21)23-15(2,3)4/h6-7,19H,5H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate has a molecular weight of 385.21 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate is sourced from PubChem (CID 73013556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).