5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt

C₂₀H₂₆BrClN₂O₇CAS 144110-43-0521.79 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Carboxylic acid Ether Primary amine

Properties

Molecular formula: C₂₀H₂₆BrClN₂O₇
Molar mass: 521.79 g/mol
Exact mass: 520.0612 Da
logP: 2.13Crippen estimate
Polar surface area: 158.3 Å²
H-bond donors / acceptors: 6 / 7
Rotatable bonds: 3
Stereocentres: S, R, S, S, Sin SMILES atom order

Identifiers

CAS number

144110-43-0

SMILES

C1CCC(CC1)N.C1=C2C(=CC(=C1Br)Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChIKey

HGZDFBMYVMPFHR-CYRSAHDMSA-N

InChI

InChI=1S/C14H13BrClNO7.C6H13N/c15-5-1-4-7(2-6(5)16)17-3-8(4)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1

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

Work with 5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt

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

Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)129541-41-943 % similar 6-Chloro-1H-indol-3-yl β-D-galactopyranoside138182-21-538 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-237 % similar 5-Bromo-4-chloro-3-indolyl β-D-glucopyranoside15548-60-437 % similar X-Gal7240-90-637 % similar 1H-Indol-3-yl beta-D-galactopyranoside126787-65-335 % similar Indican487-60-535 % similar Baicalin21967-41-933 % similar

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

Same formula

X-Gluc114162-64-0

Elsewhere

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