tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate

C13H15BrN2O2 — CID 73013576

IUPACtert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2ncc(Br)cc12
InChIInChI=1S/C13H15BrN2O2/c1-8-7-16(12(17)18-13(2,3)4)11-10(8)5-9(14)6-15-11/h5-7H,1-4H3
InChIKeyJAGWIXDOCGSKKK-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.89
Rot. Bonds

About tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 73013576) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID73013576
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Nametert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2ncc(Br)cc12
InChIInChI=1S/C13H15BrN2O2/c1-8-7-16(12(17)18-13(2,3)4)11-10(8)5-9(14)6-15-11/h5-7H,1-4H3
InChIKeyJAGWIXDOCGSKKK-UHFFFAOYSA-N
XLogP3.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate (CID 73013576) is tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c2ncc(Br)cc12.
What is the InChIKey of tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is JAGWIXDOCGSKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8-7-16(12(17)18-13(2,3)4)11-10(8)5-9(14)6-15-11/h5-7H,1-4H3.
What are the key properties of tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 73013576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).