5-Bromo-4-chloro-1H-indol-3-yl 2-deoxy-2-((1-hydroxyethylidene)amino)hexopyranoside

C₁₆H₁₈BrClN₂O₆CAS 4264-82-8449.68 g/mol

Open in Covalent MOL file

Acetal Alcohol Amide Aryl halide Ether

Properties

Molecular formula: C₁₆H₁₈BrClN₂O₆
Molar mass: 449.68 g/mol
Exact mass: 448.0037 Da
logP: 0.91Crippen estimate
Polar surface area: 124.0 Å²
H-bond donors / acceptors: 5 / 6
Rotatable bonds: 4
Stereocentres: R, R, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

4264-82-8

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CNC3=C2C(=C(C=C3)Br)Cl)CO)O)O

InChIKey

SUWPNTKTZYIFQT-XZINFULNSA-N

InChI

InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)/t10-,13-,14-,15-,16-/m1/s1

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Names and synonyms

1 names

5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-glucosaminide

Work with 5-Bromo-4-chloro-1H-indol-3-yl 2-deoxy-2-((1-hydroxyethylidene)amino)hexopyranoside

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide129572-48-1Diastereomer

Similar compounds

X-Alpha-Gal107021-38-571 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-271 % similar 5-Bromo-4-chloro-3-indolyl beta-D-glucopyranoside15548-60-471 % similar X-Gal7240-90-671 % similar α-Neuraminic acid, N-acetyl-2-O-(5-bromo-4-chloro-1H-indol-3-yl)-, sodium salt (1:1)160369-85-755 % similar Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)129541-41-952 % similar X-Gluc114162-64-050 % similar Methyl-2-acetamido-2-deoxy-D-glucopyranoside6082-04-848 % similar

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

Elsewhere

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