5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

C24H20BBrN6O2 — CID 158281822

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.OB(O)c1cccnc1.c1cncc(-c2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C12H9N3.C7H5BrN2.C5H6BNO2/c1-2-10(7-13-4-1)11-6-9-3-5-14-12(9)15-8-11;8-6-3-5-1-2-9-7(5)10-4-6;8-6(9)5-2-1-3-7-4-5/h1-8H,(H,14,15);1-4H,(H,9,10);1-4,8-9H
InChIKeyGKHRKLCZLYNGHQ-UHFFFAOYSA-N
MW515.18 g/mol
LogP3.71
Rot. Bonds2

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158281822) has the molecular formula C24H20BBrN6O2 and a molecular weight of 515.18 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID158281822
Molecular FormulaC24H20BBrN6O2
Molecular Weight515.18 g/mol
Exact Mass514.09
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.OB(O)c1cccnc1.c1cncc(-c2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C12H9N3.C7H5BrN2.C5H6BNO2/c1-2-10(7-13-4-1)11-6-9-3-5-14-12(9)15-8-11;8-6-3-5-1-2-9-7(5)10-4-6;8-6(9)5-2-1-3-7-4-5/h1-8H,(H,14,15);1-4H,(H,9,10);1-4,8-9H
InChIKeyGKHRKLCZLYNGHQ-UHFFFAOYSA-N
XLogP3.71
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.18
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-ylamine
CID 25164971
N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416087
4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 44517343
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 54765177
N-Cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinamine
CID 66888952
(R)-N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)-5-bromo-N-methylpyridin-2-amine
CID 66765983
4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 10047098
4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2,6-diamine
CID 44517344
2-[1-(4-bromophenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
CID 127040025
N-benzyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 155519937
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
5-bromo-3-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 49830292

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 158281822) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]ccc2c1.OB(O)c1cccnc1.c1cncc(-c2cnc3[nH]ccc3c2)c1.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GKHRKLCZLYNGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3.C7H5BrN2.C5H6BNO2/c1-2-10(7-13-4-1)11-6-9-3-5-14-12(9)15-8-11;8-6-3-5-1-2-9-7(5)10-4-6;8-6(9)5-2-1-3-7-4-5/h1-8H,(H,14,15);1-4H,(H,9,10);1-4,8-9H.
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 515.18 g/mol, XLogP of 3.71, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158281822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).