3-[(2-aminoethyl)sulfanyl]-1-[(4-fluorophenyl)methyl]-2-methyl-1H-indole

• ChemBase ID: 115696
• Molecular Formular: C18H19FN2S
• Molecular Mass: 314.4202632
• Monoisotopic Mass: 314.12529784
• SMILES: n1(c(c(c2c1cccc2)SCCN)C)Cc1ccc(F)cc1
• Canonical SMILES: NCCSc1c(C)n(c2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2S/c1-13-18(22-11-10-20)16-4-2-3-5-17(16)21(13)12-14-6-8-15(19)9-7-14/h2-9H,10-12,20H2,1H3
• InChIKey: ZUDWCUUWYDBGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)sulfanyl]-1-[(4-fluorophenyl)methyl]-2-methyl-1H-indole
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]-1-[(4-fluorophenyl)methyl]-2-methylindole
• Synonyms: (2-{[1-(4-fluorobenzyl)-2-methyl-1H-indol-3-yl]thio}ethyl)amine

Database IDs

• MDL Number: MFCD16652915
• PubChem SID: 162100420
• PubChem CID: 33678161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9462381
• LogD (pH = 7.4): 1.8867744
• Log P: 3.933968
• Molar Refractivity: 92.9318 cm^3
• Polarizability: 36.589607 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.537

Product Information

• Purity: 95+%