chempirical

Indoxyl-beta-D-glucoside

C14H17NO6CAS 487-60-5295.29 g/mol

Open in Covalent MOL file
OHOONHOHHOHO
AcetalAlcoholEther

Properties

Molecular formula
C14H17NO6
Molar mass
295.29 g/mol
Exact mass
295.1056 Da
logP
-0.65Crippen estimate
Polar surface area
115.2 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
3
Stereocentres
R, S, R, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
487-60-5
SMILES
OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
XVARCVCWNFACQC-RKQHYHRCSA-N
InChI
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1

Weigh it out

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Names and synonyms

9 names
  • Indican
  • β-D-Glucopyranoside, 1H-indol-3-yl
  • Indole, 3-(β-D-glucopyranosyloxy)-
  • 1H-Indol-3-yl β-D-glucopyranoside
  • Uroxanthin
  • Indican (glucoside)
  • Indoxyl-β-D-glucoside
  • 3-(Glucosyloxy)indole
  • NSC 87517

Work with Indoxyl-beta-D-glucoside

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.

1H-Indol-3-yl beta-D-galactopyranoside126787-65-3Diastereomer

Similar compounds

5-Bromo-3-indolyl-beta-galactoside97753-82-771 % similar 6-Chloro-1H-indol-3-yl β-D-galactopyranoside138182-21-570 % similar (2S,3R,4S,5S,6R)-2-((6-Chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol159954-28-670 % similar 5-Bromo-6-chloro-1H-indol-3-yl hexopyranoside93863-88-863 % similar Salicin138-52-358 % similar X-Alpha-Gal107021-38-558 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-258 % similar 5-Bromo-4-chloro-3-indolyl beta-D-glucopyranoside15548-60-458 % similar

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

Same formula

Z-D-Glu(ome)-oh27025-24-7 Z-Glu(ome)-oh4652-65-7 Z-Glu-ome5672-83-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia