Benzoic acid, 4-bromo-2-(1H-pyrrolo[2,3-B]pyridin-5-yloxy)-, 1,1-dimethylethyl ester

C₁₈H₁₇BrN₂O₃CAS 1628047-84-6389.25 g/mol

Open in Covalent MOL file

Aryl halide Ester Ether

Properties

Molecular formula: C₁₈H₁₇BrN₂O₃
Molar mass: 389.25 g/mol
Exact mass: 388.0423 Da
logP: 5.02Crippen estimate
Polar surface area: 64.2 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Identifiers

CAS number

1628047-84-6

SMILES

CC(C)(C)OC(=O)c1ccc(Br)cc1Oc1c[nH]c2nccc-2c1

InChIKey

QTUZSJSEZUZNAS-UHFFFAOYSA-N

InChI

InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)

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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

5-Bromo-1H-pyrrolo[2,3-B]pyridine183208-35-740 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-437 % similar 4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-B]pyridin-5-yloxy)benzoic acid1235865-77-637 % similar 4-Bromophthalic anhydride86-90-835 % similar 1H-Pyrrolo[2,3-B]pyridine-5-carboxylic acid754214-42-133 % similar 1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate893566-74-032 % similar 1H-Pyrrolo[2,3-B]pyridin-5-ol98549-88-332 % similar Methyl 4-fluoro-2-{1H-pyrrolo[2,3-B]pyridin-5-yloxy}benzoate1235865-75-432 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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