5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C₁₄H₁₈BNO₂CAS 269410-24-4243.11 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₄H₁₈BNO₂
Molar mass: 243.11 g/mol
Exact mass: 243.1431 Da
Melting point: 91–92 °C
logP: 2.47Crippen estimate
Polar surface area: 34.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

269410-24-4

SMILES

CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C

InChIKey

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

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Names and synonyms

4 names

1H-Indole, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indole
2-(1H-Indol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
5-Indolylboronic acid pinacol ester

Work with 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

7-Azaindole-5-boronic acid pinacol ester754214-56-762 % similar Indazole-5-boronic acid pinacol ester862723-42-060 % similar 4,4,5,5-Tetramethyl-2-(naphthalen-2-yl)-1,3,2-dioxaborolane256652-04-757 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-153 % similar 5-Indolylboronic acid144104-59-653 % similar 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole1007206-54-352 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-carbazole855738-89-552 % similar 6-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole937049-58-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile138500-86-4 Indole-4-boronic acid pinacol ester388116-27-6

Elsewhere

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