CAS 210110-89-7|N-[(2R,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide|5-Bromo-4-chloro-3-indolyl-2-acetamido-2-deoxy-alpha-D-galactopyranosid...

General Information

Structure

Molecular Formula

C₁₆H₁₈BrClN₂O₆

Molecular Mass

449.68092

Exact Mass

448.00367599

Charge

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

InChIKey

SUWPNTKTZYIFQT-IRHMCKRBSA-N

Canonic Smiles

OC[C@H]1O[C@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@H]1O)O)NC(=O)C

Isomeric Smiles

CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1c[nH]c2c1c(Cl)c(Br)cc2

Calculated Properties

JChem

Acid pKa

11.129693

H Acceptors

H Donor

LogD (pH = 5.5)

0.5851354

LogD (pH = 7.4)

0.58506465

Log P

0.5851365

Molar Refractivity

94.7987

Polarizability

38.90574

Polar Surface Area

124.04

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

N-[(2R,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Synonyms

5-Bromo-4-chloro-3-indolyl-2-acetamido-2-deoxy-alpha-D-galactopyranoside5-Bromo-4-chloro-1H-indol-3-yl 2-(Acetylamino)-2-deoxy-α-D-galactopyranoside5-Bromo-4-chloro-3-indolyl 2-Acetamido-2-deoxy-α-D-galactopyranoside

IUPAC Traditional name

N-[(2R,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Names and Identifiers

Registration numbers

MDL Number

PubChem CID

PubChem SID

CAS Number