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

• ChemBase ID: 113630
• Molecular Formular: C17H18N2S
• Molecular Mass: 282.40322
• Monoisotopic Mass: 282.11906959
• SMILES: c1([nH]c2c(c1SCCN)cccc2)c1ccc(cc1)C
• Canonical SMILES: NCCSc1c([nH]c2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C17H18N2S/c1-12-6-8-13(9-7-12)16-17(20-11-10-18)14-4-2-3-5-15(14)19-16/h2-9,19H,10-11,18H2,1H3
• InChIKey: NIHAVSQKGMJQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440770
• PubChem SID: 162099060
• PubChem CID: 2049528

CALCULATED PROPERTIES

• Acid pKa: 14.548753
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.73702765
• LogD (pH = 7.4): 1.6819516
• Log P: 3.7242036
• Molar Refractivity: 88.1113 cm^3
• Polarizability: 36.730213 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.166

Product Information

• Purity: 95+%