5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole

C44H32BBrN6O6 — CID 162036117

IUPAC5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
SMILESBrc1cnc2[nH]cc(-c3cnco3)c2c1.OB(O)c1ccccc1Oc1ccccc1.c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4cnco4)c3c2)cc1
InChIInChI=1S/C22H15N3O2.C12H11BO3.C10H6BrN3O/c1-2-6-16(7-3-1)27-20-9-5-4-8-17(20)15-10-18-19(21-13-23-14-26-21)12-25-22(18)24-11-15;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;11-6-1-7-8(9-4-12-5-15-9)3-14-10(7)13-2-6/h1-14H,(H,24,25);1-9,14-15H;1-5H,(H,13,14)
InChIKeyYWQYFKZMQDPRBA-UHFFFAOYSA-N
MW831.49 g/mol
LogP9.82
Rot. Bonds8

About 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole

5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole (PubChem CID 162036117) has the molecular formula C44H32BBrN6O6 and a molecular weight of 831.49 g/mol. Its IUPAC name is 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
PubChem CID162036117
Molecular FormulaC44H32BBrN6O6
Molecular Weight831.49 g/mol
Exact Mass830.17
IUPAC Name5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
SMILESBrc1cnc2[nH]cc(-c3cnco3)c2c1.OB(O)c1ccccc1Oc1ccccc1.c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4cnco4)c3c2)cc1
InChIInChI=1S/C22H15N3O2.C12H11BO3.C10H6BrN3O/c1-2-6-16(7-3-1)27-20-9-5-4-8-17(20)15-10-18-19(21-13-23-14-26-21)12-25-22(18)24-11-15;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;11-6-1-7-8(9-4-12-5-15-9)3-14-10(7)13-2-6/h1-14H,(H,24,25);1-9,14-15H;1-5H,(H,13,14)
InChIKeyYWQYFKZMQDPRBA-UHFFFAOYSA-N
XLogP9.82
TPSA168.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.49
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The IUPAC name of 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole (CID 162036117) is 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole is Brc1cnc2[nH]cc(-c3cnco3)c2c1.OB(O)c1ccccc1Oc1ccccc1.c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4cnco4)c3c2)cc1.
What is the InChIKey of 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The InChIKey is YWQYFKZMQDPRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2.C12H11BO3.C10H6BrN3O/c1-2-6-16(7-3-1)27-20-9-5-4-8-17(20)15-10-18-19(21-13-23-14-26-21)12-25-22(18)24-11-15;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;11-6-1-7-8(9-4-12-5-15-9)3-14-10(7)13-2-6/h1-14H,(H,24,25);1-9,14-15H;1-5H,(H,13,14).
What are the key properties of 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole has a molecular weight of 831.49 g/mol, XLogP of 9.82, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole is sourced from PubChem (CID 162036117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).