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C₁₄H₁₅BrClNO₆CAS 107021-38-5408.63 g/mol

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Acetal Alcohol Aryl halide Ether

Properties

Molecular formula: C₁₄H₁₅BrClNO₆
Molar mass: 408.63 g/mol
Exact mass: 406.9771 Da
logP: 0.76Crippen estimate
Polar surface area: 115.2 Å²
H-bond donors / acceptors: 5 / 6
Rotatable bonds: 3
Stereocentres: R, R, S, R, Rin SMILES atom order

Identifiers

CAS number

107021-38-5

SMILES

C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br

InChIKey

OPIFSICVWOWJMJ-YGEXGZRRSA-N

InChI

InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14+/m1/s1

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Names and synonyms

1 names

5-Bromo-4-chloro-3-indolyl-alpha-D-galactopyranoside

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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-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide129572-48-171 % similar Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)129541-41-961 % similar 6-Chloro-1H-indol-3-yl β-D-galactopyranoside138182-21-559 % similar X-Gluc114162-64-058 % similar 1H-Indol-3-yl beta-D-galactopyranoside126787-65-358 % similar Indican487-60-558 % similar Salicin138-52-346 % similar Phenyl β-D-glucopyranoside1464-44-444 % similar

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

Same formula

5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-2 5-Bromo-4-chloro-3-indolyl β-D-glucopyranoside15548-60-4 X-Gal7240-90-6

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