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

C15H17BN2O2 — CID 168973198

IUPAC3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESC#Cc1c[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C15H17BN2O2/c1-6-10-8-17-13-12(10)7-11(9-18-13)16-19-14(2,3)15(4,5)20-16/h1,7-9H,2-5H3,(H,17,18)
InChIKeyGPEQZCMASCMQLK-UHFFFAOYSA-N
MW268.12 g/mol
LogP1.84
Rot. Bonds1

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

3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 168973198) has the molecular formula C15H17BN2O2 and a molecular weight of 268.12 g/mol. Its IUPAC name is 3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID168973198
Molecular FormulaC15H17BN2O2
Molecular Weight268.12 g/mol
Exact Mass268.14
IUPAC Name3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESC#Cc1c[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C15H17BN2O2/c1-6-10-8-17-13-12(10)7-11(9-18-13)16-19-14(2,3)15(4,5)20-16/h1,7-9H,2-5H3,(H,17,18)
InChIKeyGPEQZCMASCMQLK-UHFFFAOYSA-N
XLogP1.84
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 53398634
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
CID 170741876
2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847702
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
3-ethynyl-5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 88956542
N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 71304568
5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 123135391
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
trimethyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-b]pyridin-2-yl]silane
CID 76848426
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[4,5-b]pyridine
CID 163198769
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 171537074

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 168973198) is 3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is C#Cc1c[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GPEQZCMASCMQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN2O2/c1-6-10-8-17-13-12(10)7-11(9-18-13)16-19-14(2,3)15(4,5)20-16/h1,7-9H,2-5H3,(H,17,18).
What are the key properties of 3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 268.12 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 168973198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).