[2-(1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate

• ChemBase ID: 127567
• Molecular Formular: C16H19N2O9S2-
• Molecular Mass: 447.46006
• Monoisotopic Mass: 447.0531972
• SMILES: c1ccc2c(c1)c(c[nH]2)C/C(=N/OS(=O)(=O)[O-])/SC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(S/C(=N\OS(=O)(=O)[O-])/Cc2c[nH]c3c2cccc3)C(C(C1O)O)O
• InChI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1
• InChIKey: DNDNWOWHUWNBCK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate
• IUPAC Traditional name: glucobrassicin
• Synonyms: indol-3-ylmethylglucosinolate; Glucobrassicin

Database IDs

• PubChem SID: 162221886
• PubChem CID: 71308209; 9601101
• Wikipedia Title: Glucobrassicin

CALCULATED PROPERTIES

• Acid pKa: -3.434572
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.801877
• LogD (pH = 7.4): -2.8018909
• Log P: -2.0355928
• Molar Refractivity: 100.1118 cm^3
• Polarizability: 41.93327 Å^3
• Polar Surface Area: 184.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true