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

C16H20BNO4 — CID 53217131

IUPACmethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c2c1
InChIInChI=1S/C16H20BNO4/c1-15(2)16(3,4)22-17(21-15)13-9-10-6-7-11(14(19)20-5)8-12(10)18-13/h6-9,18H,1-5H3
InChIKeyMOQAIXOQKOUHGG-UHFFFAOYSA-N
MW301.15 g/mol
LogP2.25
Rot. Bonds2

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

methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate (PubChem CID 53217131) has the molecular formula C16H20BNO4 and a molecular weight of 301.15 g/mol. Its IUPAC name is methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
PubChem CID53217131
Molecular FormulaC16H20BNO4
Molecular Weight301.15 g/mol
Exact Mass301.15
IUPAC Namemethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c2c1
InChIInChI=1S/C16H20BNO4/c1-15(2)16(3,4)22-17(21-15)13-9-10-6-7-11(14(19)20-5)8-12(10)18-13/h6-9,18H,1-5H3
InChIKeyMOQAIXOQKOUHGG-UHFFFAOYSA-N
XLogP2.25
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate 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 methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate (CID 53217131) is methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate is COC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.
What is the InChIKey of methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?
The InChIKey is MOQAIXOQKOUHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO4/c1-15(2)16(3,4)22-17(21-15)13-9-10-6-7-11(14(19)20-5)8-12(10)18-13/h6-9,18H,1-5H3.
What are the key properties of methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?
methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate has a molecular weight of 301.15 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate is sourced from PubChem (CID 53217131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).