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

• ChemBase ID: 115694
• Molecular Formular: C18H20N2S
• Molecular Mass: 296.4298
• Monoisotopic Mass: 296.13471965
• SMILES: n1(c(c(c2c1cccc2)SCCN)C)Cc1ccccc1
• Canonical SMILES: NCCSc1c(C)n(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C18H20N2S/c1-14-18(21-12-11-19)16-9-5-6-10-17(16)20(14)13-15-7-3-2-4-8-15/h2-10H,11-13,19H2,1H3
• InChIKey: OEIHMBOWDKHKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652913
• PubChem SID: 162101148
• PubChem CID: 33678152

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8035362
• LogD (pH = 7.4): 1.7440726
• Log P: 3.7912662
• Molar Refractivity: 92.7154 cm^3
• Polarizability: 37.042282 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.384

Product Information

• Purity: 95+%