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

C₁₉H₂₁BN₂O₄SCAS 886547-94-0384.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₉H₂₁BN₂O₄S
Molar mass: 384.26 g/mol
Exact mass: 384.1315 Da
logP: 2.57Crippen estimate
Polar surface area: 70.4 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Warning

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

Aggregated from 4 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

886547-94-0

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC=N3)S(=O)(=O)C4=CC=CC=C4

InChIKey

KZANVIJXSQABKR-UHFFFAOYSA-N

InChI

InChI=1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14/h5-13H,1-4H3

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Names and synonyms

1 names

1-(Benzenesulfonyl)-1H-pyrrolo[2,3-B]pyridine-3-boronic acid pinacol ester

Work with 1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

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

1-Boc-7-azaindole-3-boronic acid pinacol ester942070-47-553 % similar 1-(Phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine143141-23-545 % similar 2-Methylpyridine-3-boronic acid pinacol ester1012084-56-842 % similar 2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine452972-12-242 % similar 4-Bromo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-B]pyridine889939-25-742 % similar 2-Chloro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine452972-11-142 % similar 2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine452972-14-442 % similar 1-(Phenylsulfonyl)-1H-indol-3-ylboronic acid129271-98-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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