[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid

C17H18BN3O4 — CID 140889370

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2c(-c3ccccn3)ccnc21
InChIInChI=1S/C17H18BN3O4/c1-17(2,3)25-16(22)21-14(18(23)24)10-12-11(7-9-20-15(12)21)13-6-4-5-8-19-13/h4-10,23-24H,1-3H3
InChIKeyJSTAYRYMYGKXAN-UHFFFAOYSA-N
MW339.16 g/mol
LogP1.56
Rot. Bonds2

About [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid (PubChem CID 140889370) has the molecular formula C17H18BN3O4 and a molecular weight of 339.16 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid
PubChem CID140889370
Molecular FormulaC17H18BN3O4
Molecular Weight339.16 g/mol
Exact Mass339.14
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2c(-c3ccccn3)ccnc21
InChIInChI=1S/C17H18BN3O4/c1-17(2,3)25-16(22)21-14(18(23)24)10-12-11(7-9-20-15(12)21)13-6-4-5-8-19-13/h4-10,23-24H,1-3H3
InChIKeyJSTAYRYMYGKXAN-UHFFFAOYSA-N
XLogP1.56
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
CID 153352048
[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 174084344
tert-butyl 3-methoxy-4-pyridin-2-ylpyrazole-1-carboxylate
CID 168921290
[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 131364457
[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 58346965
tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 172570908
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 164556232
tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 159142425
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
tert-butyl 5-methyl-4-pyridin-2-yl-2H-pyrimidine-1-carboxylate
CID 141465197
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid (CID 140889370) is [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid is CC(C)(C)OC(=O)n1c(B(O)O)cc2c(-c3ccccn3)ccnc21.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid?
The InChIKey is JSTAYRYMYGKXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN3O4/c1-17(2,3)25-16(22)21-14(18(23)24)10-12-11(7-9-20-15(12)21)13-6-4-5-8-19-13/h4-10,23-24H,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid has a molecular weight of 339.16 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid is sourced from PubChem (CID 140889370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).