2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C19H22BN3O2 — CID 86688175

IUPAC2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cnccc1-c1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1
InChIInChI=1S/C19H22BN3O2/c1-12-10-21-7-6-15(12)16-9-13-8-14(11-22-17(13)23-16)20-24-18(2,3)19(4,5)25-20/h6-11H,1-5H3,(H,22,23)
InChIKeyPKYARSFBOIQKTC-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.23
Rot. Bonds2

About 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 86688175) has the molecular formula C19H22BN3O2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID86688175
Molecular FormulaC19H22BN3O2
Molecular Weight335.22 g/mol
Exact Mass335.18
IUPAC Name2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cnccc1-c1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1
InChIInChI=1S/C19H22BN3O2/c1-12-10-21-7-6-15(12)16-9-13-8-14(11-22-17(13)23-16)20-24-18(2,3)19(4,5)25-20/h6-11H,1-5H3,(H,22,23)
InChIKeyPKYARSFBOIQKTC-UHFFFAOYSA-N
XLogP3.23
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.23
H-Bond Donors ≤ 51
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 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 86688175) is 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1cnccc1-c1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1.
What is the InChIKey of 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PKYARSFBOIQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2/c1-12-10-21-7-6-15(12)16-9-13-8-14(11-22-17(13)23-16)20-24-18(2,3)19(4,5)25-20/h6-11H,1-5H3,(H,22,23).
What are the key properties of 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 335.22 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 86688175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).