5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide

• ChemBase ID: 3065
• Molecular Formular: C11H11FN2OS
• Molecular Mass: 238.2812432
• Monoisotopic Mass: 238.0576122
• SMILES: Fc1cc2c(cc1)[nH]c(c2)C(=O)NCCS
• Canonical SMILES: SCCNC(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)
• InChIKey: JFUIHGAGFMFNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide
• Synonyms: Fica

Database IDs

• PubChem SID: 160966511; 46506644
• PubChem CID: 448573

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.069475
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.6143763
• LogD (pH = 7.4): 1.6135256
• Log P: 1.6143872
• Molar Refractivity: 63.6884 cm^3
• Polarizability: 24.763523 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.22
• LOG S: -3.96
• Solubility (Water): 2.62e-02 g/l

DETAILS

DrugBank - DB03384

Drug information: experimental