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

C14H19BN2O2 — CID 53398635

IUPAC2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1
InChIInChI=1S/C14H19BN2O2/c1-9-6-10-7-11(8-16-12(10)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
InChIKeyKVLJIEMTAFYRLZ-UHFFFAOYSA-N
MW258.13 g/mol
LogP2.17
Rot. Bonds1

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

2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 53398635) has the molecular formula C14H19BN2O2 and a molecular weight of 258.13 g/mol. Its IUPAC name is 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID53398635
Molecular FormulaC14H19BN2O2
Molecular Weight258.13 g/mol
Exact Mass258.15
IUPAC Name2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1
InChIInChI=1S/C14H19BN2O2/c1-9-6-10-7-11(8-16-12(10)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
InChIKeyKVLJIEMTAFYRLZ-UHFFFAOYSA-N
XLogP2.17
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 53398635) is 2-methyl-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-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1.
What is the InChIKey of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KVLJIEMTAFYRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2/c1-9-6-10-7-11(8-16-12(10)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17).
What are the key properties of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 258.13 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53398635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).