[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid

C14H13BN2O4 — CID 169006289

IUPAC[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESO=c1ccc2c(ccn2Cc2ccc(OB(O)O)cc2)[nH]1
InChIInChI=1S/C14H13BN2O4/c18-14-6-5-13-12(16-14)7-8-17(13)9-10-1-3-11(4-2-10)21-15(19)20/h1-8,19-20H,9H2,(H,16,18)
InChIKeyBVNNKHKOFRHZCD-UHFFFAOYSA-N
MW284.08 g/mol
LogP0.73
Rot. Bonds4

About [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid

[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 169006289) has the molecular formula C14H13BN2O4 and a molecular weight of 284.08 g/mol. Its IUPAC name is [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid
PubChem CID169006289
Molecular FormulaC14H13BN2O4
Molecular Weight284.08 g/mol
Exact Mass284.10
IUPAC Name[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESO=c1ccc2c(ccn2Cc2ccc(OB(O)O)cc2)[nH]1
InChIInChI=1S/C14H13BN2O4/c18-14-6-5-13-12(16-14)7-8-17(13)9-10-1-3-11(4-2-10)21-15(19)20/h1-8,19-20H,9H2,(H,16,18)
InChIKeyBVNNKHKOFRHZCD-UHFFFAOYSA-N
XLogP0.73
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
CID 169006286
[4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid
CID 169006274
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006239
[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006245
[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006263
[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006293
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142762161
1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 103041458
[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid
CID 175501708
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 54736914

Frequently Asked Questions

What is the IUPAC name of [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid (CID 169006289) is [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid is O=c1ccc2c(ccn2Cc2ccc(OB(O)O)cc2)[nH]1.
What is the InChIKey of [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is BVNNKHKOFRHZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O4/c18-14-6-5-13-12(16-14)7-8-17(13)9-10-1-3-11(4-2-10)21-15(19)20/h1-8,19-20H,9H2,(H,16,18).
What are the key properties of [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 284.08 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).