5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C16H13BrN4O2 — CID 159263824

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESBrc1cnc2[nH]ccc2c1.COC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H8N2O2.C7H5BrN2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7;8-6-3-5-1-2-9-7(5)10-4-6/h2-5H,1H3,(H,10,11);1-4H,(H,9,10)
InChIKeyKWVPKJJBPGEACV-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.67
Rot. Bonds1

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate

5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 159263824) has the molecular formula C16H13BrN4O2 and a molecular weight of 373.21 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID159263824
Molecular FormulaC16H13BrN4O2
Molecular Weight373.21 g/mol
Exact Mass372.02
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESBrc1cnc2[nH]ccc2c1.COC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H8N2O2.C7H5BrN2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7;8-6-3-5-1-2-9-7(5)10-4-6/h2-5H,1H3,(H,10,11);1-4H,(H,9,10)
InChIKeyKWVPKJJBPGEACV-UHFFFAOYSA-N
XLogP3.67
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 21110084
methyl 2-bromo-5-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)benzoate
CID 71720884
Ethyl 1H-pyrrolo(2,3-b)pyridine-4-carboxylate
CID 56773892
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
methyl 5-[(2-bromophenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899386
methyl 5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899405
(3-Endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-YL 1H-pyrrolo(2,3-B)pyridine-3-carboxylate
CID 24752838
methyl 5-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 137633134
methyl 5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 137657071
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 44629521
US10981906, Example 24
CID 138595380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 159263824) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate is Brc1cnc2[nH]ccc2c1.COC(=O)c1cnc2[nH]ccc2c1.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is KWVPKJJBPGEACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C7H5BrN2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7;8-6-3-5-1-2-9-7(5)10-4-6/h2-5H,1H3,(H,10,11);1-4H,(H,9,10).
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 373.21 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 159263824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).