[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid

C20H17BBrN3O4 — CID 91551318

IUPAC[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid
SMILESCOc1ccc(B(O)Oc2ccc(-c3c[nH]c4ncc(Br)cc34)cn2)cc1OC
InChIInChI=1S/C20H17BBrN3O4/c1-27-17-5-4-13(7-18(17)28-2)21(26)29-19-6-3-12(9-23-19)16-11-25-20-15(16)8-14(22)10-24-20/h3-11,26H,1-2H3,(H,24,25)
InChIKeyAHVVJHXDGHMXRF-UHFFFAOYSA-N
MW454.09 g/mol
LogP3.17
Rot. Bonds6

About [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid

[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid (PubChem CID 91551318) has the molecular formula C20H17BBrN3O4 and a molecular weight of 454.09 g/mol. Its IUPAC name is [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid.

Molecular Properties

Compound Name[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid
PubChem CID91551318
Molecular FormulaC20H17BBrN3O4
Molecular Weight454.09 g/mol
Exact Mass453.05
IUPAC Name[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid
SMILESCOc1ccc(B(O)Oc2ccc(-c3c[nH]c4ncc(Br)cc34)cn2)cc1OC
InChIInChI=1S/C20H17BBrN3O4/c1-27-17-5-4-13(7-18(17)28-2)21(26)29-19-6-3-12(9-23-19)16-11-25-20-15(16)8-14(22)10-24-20/h3-11,26H,1-2H3,(H,24,25)
InChIKeyAHVVJHXDGHMXRF-UHFFFAOYSA-N
XLogP3.17
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.09
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl)-N4-butyl-N6-(2-methoxyphenethyl)-N4-methyl-1,3,5-triazine-2,4,6-triamine
CID 24767906
3-(3-methoxybenzyl)-1H-pyrrolo(2,3-b)pyridine
CID 24180722
AAK1-IN-21b
CID 138393295
5-(3,4-Dimethoxyphenyl)-3-(4-pyridinyl)-1h-pyrrolo[2,3-b]pyridine
CID 11953179
5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 46234188
5-(3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-amine
CID 52950012
3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57598055
5-(3,4-Dimethoxyphenyl)-3-(phenylethynyl)-1H-pyrrolo[2,3-b]pyridine
CID 57891796
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59699896
5-(3,4-Dimethoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 59699998
3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 60155892
3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile
CID 60155994

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid?
The IUPAC name of [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid (CID 91551318) is [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid.
What is the SMILES notation for [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid?
The canonical SMILES for [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid is COc1ccc(B(O)Oc2ccc(-c3c[nH]c4ncc(Br)cc34)cn2)cc1OC.
What is the InChIKey of [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid?
The InChIKey is AHVVJHXDGHMXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BBrN3O4/c1-27-17-5-4-13(7-18(17)28-2)21(26)29-19-6-3-12(9-23-19)16-11-25-20-15(16)8-14(22)10-24-20/h3-11,26H,1-2H3,(H,24,25).
What are the key properties of [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid?
[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid has a molecular weight of 454.09 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-(3,4-dimethoxyphenyl)borinic acid is sourced from PubChem (CID 91551318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).