(2S,3R,4S,5S,6R)-2-((6-Chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

C₁₄H₁₆ClNO₆CAS 159954-28-6329.73 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Ether

Properties

Molecular formula: C₁₄H₁₆ClNO₆
Molar mass: 329.73 g/mol
Exact mass: 329.0666 Da
logP: 0.00Crippen estimate
Polar surface area: 115.2 Å²
H-bond donors / acceptors: 5 / 6
Rotatable bonds: 3
Stereocentres: S, R, S, S, Rin SMILES atom order

Identifiers

CAS number

159954-28-6

SMILES

C1=CC2=C(C=C1Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChIKey

OQWBAXBVBGNSPW-RKQHYHRCSA-N

InChI

InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11-,12+,13-,14-/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

6-Chloro-3-indolyl-beta-D-galactopyranoside

Work with (2S,3R,4S,5S,6R)-2-((6-Chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

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

1H-Indol-3-yl beta-D-galactopyranoside126787-65-370 % similar Indican487-60-570 % similar X-Alpha-Gal107021-38-559 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-259 % similar 5-Bromo-4-chloro-3-indolyl β-D-glucopyranoside15548-60-459 % similar X-Gal7240-90-659 % similar Salicin138-52-347 % similar Phenyl β-D-glucopyranoside1464-44-446 % similar

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

Same formula

6-Chloro-1H-indol-3-yl β-D-galactopyranoside138182-21-5

Elsewhere

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