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

• ChemBase ID: 113631
• Molecular Formular: C16H15BrN2S
• Molecular Mass: 347.2727
• Monoisotopic Mass: 346.01393149
• SMILES: c1([nH]c2c(c1SCCN)cccc2)c1ccc(cc1)Br
• Canonical SMILES: NCCSc1c([nH]c2c1cccc2)c1ccc(cc1)Br
• InChI: InChI=1S/C16H15BrN2S/c17-12-7-5-11(6-8-12)15-16(20-10-9-18)13-3-1-2-4-14(13)19-15/h1-8,19H,9-10,18H2
• InChIKey: OCCPLLCZKIXWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440771
• PubChem SID: 162099353
• PubChem CID: 2049530

CALCULATED PROPERTIES

• Acid pKa: 14.495975
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9923634
• LogD (pH = 7.4): 1.9373225
• Log P: 3.9795349
• Molar Refractivity: 90.6929 cm^3
• Polarizability: 37.37667 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.666

Product Information

• Purity: 95+%