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

• ChemBase ID: 113627
• Molecular Formular: C16H16N2S
• Molecular Mass: 268.37664
• Monoisotopic Mass: 268.10341952
• SMILES: c1([nH]c2c(c1SCCN)cccc2)c1ccccc1
• Canonical SMILES: NCCSc1c([nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H16N2S/c17-10-11-19-16-13-8-4-5-9-14(13)18-15(16)12-6-2-1-3-7-12/h1-9,18H,10-11,17H2
• InChIKey: HMFRHODWXBWUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)sulfanyl]-2-phenyl-1H-indole
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]-2-phenyl-1H-indole
• Synonyms: 2-(2-Phenyl-1H-indol-3-ylsulfanyl)-ethylamine

Database IDs

• CAS Number: 61021-64-5
• MDL Number: MFCD04440767
• PubChem SID: 162098916
• PubChem CID: 2049522

CALCULATED PROPERTIES

• Acid pKa: 14.503242
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.22361013
• LogD (pH = 7.4): 1.1685644
• Log P: 3.2107823
• Molar Refractivity: 83.0701 cm^3
• Polarizability: 34.9708 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.868

Product Information

• Purity: 95+%