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

• ChemBase ID: 113629
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: c1([nH]c2c(c1SCCN)cccc2)c1ccc(cc1)OC
• Canonical SMILES: NCCSc1c([nH]c2c1cccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C17H18N2OS/c1-20-13-8-6-12(7-9-13)16-17(21-11-10-18)14-4-2-3-5-15(14)19-16/h2-9,19H,10-11,18H2,1H3
• InChIKey: FFWUFVNXEUBKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440769
• PubChem SID: 162098985
• PubChem CID: 2049526

CALCULATED PROPERTIES

• Acid pKa: 14.576343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06593259
• LogD (pH = 7.4): 1.0108376
• Log P: 3.0531108
• Molar Refractivity: 89.5333 cm^3
• Polarizability: 37.400787 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.824

Product Information

• Purity: 95+%