5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid

C19H13Br2N3O2 — CID 129186816

IUPAC5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid
SMILESBrc1cnc2[nH]c(-c3ccccc3)cc2c1.O=C(O)c1cccc(Br)n1
InChIInChI=1S/C13H9BrN2.C6H4BrNO2/c14-11-6-10-7-12(16-13(10)15-8-11)9-4-2-1-3-5-9;7-5-3-1-2-4(8-5)6(9)10/h1-8H,(H,15,16);1-3H,(H,9,10)
InChIKeyKFOWDIIEEZIBBC-UHFFFAOYSA-N
MW475.14 g/mol
LogP5.53
Rot. Bonds2

About 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid

5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid (PubChem CID 129186816) has the molecular formula C19H13Br2N3O2 and a molecular weight of 475.14 g/mol. Its IUPAC name is 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid
PubChem CID129186816
Molecular FormulaC19H13Br2N3O2
Molecular Weight475.14 g/mol
Exact Mass472.94
IUPAC Name5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid
SMILESBrc1cnc2[nH]c(-c3ccccc3)cc2c1.O=C(O)c1cccc(Br)n1
InChIInChI=1S/C13H9BrN2.C6H4BrNO2/c14-11-6-10-7-12(16-13(10)15-8-11)9-4-2-1-3-5-9;7-5-3-1-2-4(8-5)6(9)10/h1-8H,(H,15,16);1-3H,(H,9,10)
InChIKeyKFOWDIIEEZIBBC-UHFFFAOYSA-N
XLogP5.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.14
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid?
The IUPAC name of 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid (CID 129186816) is 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid.
What is the SMILES notation for 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid?
The canonical SMILES for 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid is Brc1cnc2[nH]c(-c3ccccc3)cc2c1.O=C(O)c1cccc(Br)n1.
What is the InChIKey of 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid?
The InChIKey is KFOWDIIEEZIBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2.C6H4BrNO2/c14-11-6-10-7-12(16-13(10)15-8-11)9-4-2-1-3-5-9;7-5-3-1-2-4(8-5)6(9)10/h1-8H,(H,15,16);1-3H,(H,9,10).
What are the key properties of 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid?
5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid has a molecular weight of 475.14 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid is sourced from PubChem (CID 129186816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).