[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid

C16H16BN3O3 — CID 155710875

IUPAC[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
SMILESCc1cc2nc(C(N)=O)ccc2n1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C16H16BN3O3/c1-10-8-14-15(7-6-13(19-14)16(18)21)20(10)9-11-2-4-12(5-3-11)17(22)23/h2-8,22-23H,9H2,1H3,(H2,18,21)
InChIKeyJIQGRJHWYHIPAM-UHFFFAOYSA-N
MW309.13 g/mol
LogP0.17
Rot. Bonds4

About [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid

[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid (PubChem CID 155710875) has the molecular formula C16H16BN3O3 and a molecular weight of 309.13 g/mol. Its IUPAC name is [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
PubChem CID155710875
Molecular FormulaC16H16BN3O3
Molecular Weight309.13 g/mol
Exact Mass309.13
IUPAC Name[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
SMILESCc1cc2nc(C(N)=O)ccc2n1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C16H16BN3O3/c1-10-8-14-15(7-6-13(19-14)16(18)21)20(10)9-11-2-4-12(5-3-11)17(22)23/h2-8,22-23H,9H2,1H3,(H2,18,21)
InChIKeyJIQGRJHWYHIPAM-UHFFFAOYSA-N
XLogP0.17
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid (CID 155710875) is [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid is Cc1cc2nc(C(N)=O)ccc2n1Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is JIQGRJHWYHIPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BN3O3/c1-10-8-14-15(7-6-13(19-14)16(18)21)20(10)9-11-2-4-12(5-3-11)17(22)23/h2-8,22-23H,9H2,1H3,(H2,18,21).
What are the key properties of [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?
[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 309.13 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 155710875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).