2-{[2-(4-fluorophenyl)-1H-indol-3-yl]sulfinyl}ethan-1-amine

• ChemBase ID: 115671
• Molecular Formular: C16H15FN2OS
• Molecular Mass: 302.3665032
• Monoisotopic Mass: 302.08891233
• SMILES: c1(c(c2c([nH]1)cccc2)S(=O)CCN)c1ccc(cc1)F
• Canonical SMILES: NCCS(=O)c1c([nH]c2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C16H15FN2OS/c17-12-7-5-11(6-8-12)15-16(21(20)10-9-18)13-3-1-2-4-14(13)19-15/h1-8,19H,9-10,18H2
• InChIKey: XXJHHCFFJKWMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-fluorophenyl)-1H-indol-3-yl]sulfinyl}ethan-1-amine
• IUPAC Traditional name: 2-[2-(4-fluorophenyl)-1H-indol-3-ylsulfinyl]ethanamine
• Synonyms: (2-{[2-(4-fluorophenyl)-1H-indol-3-yl]sulfinyl}ethyl)amine

Database IDs

• MDL Number: MFCD11986714
• PubChem SID: 162101147
• PubChem CID: 44116777

CALCULATED PROPERTIES

• Acid pKa: 12.888313
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9879177
• LogD (pH = 7.4): 0.42798096
• Log P: 1.8705562
• Molar Refractivity: 84.7686 cm^3
• Polarizability: 34.967617 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.034

Product Information

• Purity: 95+%