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Molecule
5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Indole
CAS: 269410-24-4 · C14H18BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 269410-24-4
- Molecular Formula
- C14H18BNO2
- Molecular Mass
- 243.11499999999998 g/mol
Identifiers
CAS Registry Number
269410-24-4
SMILES
CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C
InChI Key
FATPQDPUKVVCLT-UHFFFAOYSA-N
InChI
InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9,16H,1-4H3
Names and Synonyms
- 5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Indole Systematic Name
- 1H-Indole, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indole Synonym
- 2-(1H-Indol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 5-Indolylboronic acid pinacol ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O1B(OC(C)(C)C1(C)C)C=2C=CC=3NC=CC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9,16H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FATPQDPUKVVCLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole | CAS Common Chemistry |
| Molecular Mass | 243.11499999999998 g/mol | RDKit |
| 243.143059216 g/mol | RDKit | |
| 243.115 g/mol | RDKit | |
| 244.121 g/mol | chempirical lib | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.25 Ų | RDKit |
| LogP | 2.4671000000000003 | RDKit |
| 2.4671 | RDKit | |
| Molar Refractivity | 74.01470000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 243.11 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 243.11 g/mol. Edit any field — others recompute live.
