[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid

C14H13BN2O2 — CID 155710915

IUPAC[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(Cn2ccc3ncccc32)cc1
InChIInChI=1S/C14H13BN2O2/c18-15(19)12-5-3-11(4-6-12)10-17-9-7-13-14(17)2-1-8-16-13/h1-9,18-19H,10H2
InChIKeyGUSRASPPPYMUAQ-UHFFFAOYSA-N
MW252.08 g/mol
LogP0.76
Rot. Bonds3

About [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid

[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid (PubChem CID 155710915) has the molecular formula C14H13BN2O2 and a molecular weight of 252.08 g/mol. Its IUPAC name is [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid
PubChem CID155710915
Molecular FormulaC14H13BN2O2
Molecular Weight252.08 g/mol
Exact Mass252.11
IUPAC Name[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(Cn2ccc3ncccc32)cc1
InChIInChI=1S/C14H13BN2O2/c18-15(19)12-5-3-11(4-6-12)10-17-9-7-13-14(17)2-1-8-16-13/h1-9,18-19H,10H2
InChIKeyGUSRASPPPYMUAQ-UHFFFAOYSA-N
XLogP0.76
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid?
The IUPAC name of [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid (CID 155710915) is [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid.
What is the SMILES notation for [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid?
The canonical SMILES for [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid is OB(O)c1ccc(Cn2ccc3ncccc32)cc1.
What is the InChIKey of [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid?
The InChIKey is GUSRASPPPYMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O2/c18-15(19)12-5-3-11(4-6-12)10-17-9-7-13-14(17)2-1-8-16-13/h1-9,18-19H,10H2.
What are the key properties of [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid?
[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid has a molecular weight of 252.08 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 155710915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).