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
ONHOOHNBrClOHHOHO
AcetalAlcoholAmideAryl halideEther

Properties

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

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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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