6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C14H17BBrNO2 — CID 53216789

IUPAC6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2cc3ccc(Br)cc3[nH]2)OC1(C)C
InChIInChI=1S/C14H17BBrNO2/c1-13(2)14(3,4)19-15(18-13)12-7-9-5-6-10(16)8-11(9)17-12/h5-8,17H,1-4H3
InChIKeyBTDQQZKRCOKCTM-UHFFFAOYSA-N
MW322.01 g/mol
LogP3.23
Rot. Bonds1

About 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 53216789) has the molecular formula C14H17BBrNO2 and a molecular weight of 322.01 g/mol. Its IUPAC name is 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID53216789
Molecular FormulaC14H17BBrNO2
Molecular Weight322.01 g/mol
Exact Mass321.05
IUPAC Name6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2cc3ccc(Br)cc3[nH]2)OC1(C)C
InChIInChI=1S/C14H17BBrNO2/c1-13(2)14(3,4)19-15(18-13)12-7-9-5-6-10(16)8-11(9)17-12/h5-8,17H,1-4H3
InChIKeyBTDQQZKRCOKCTM-UHFFFAOYSA-N
XLogP3.23
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.01
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole 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 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 53216789) is 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC1(C)OB(c2cc3ccc(Br)cc3[nH]2)OC1(C)C.
What is the InChIKey of 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is BTDQQZKRCOKCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BBrNO2/c1-13(2)14(3,4)19-15(18-13)12-7-9-5-6-10(16)8-11(9)17-12/h5-8,17H,1-4H3.
What are the key properties of 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 322.01 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 53216789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).