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

• ChemBase ID: 113626
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(c([nH]c2c1cccc2)C)SCCN
• Canonical SMILES: NCCSc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H14N2S/c1-8-11(14-7-6-12)9-4-2-3-5-10(9)13-8/h2-5,13H,6-7,12H2,1H3
• InChIKey: OPGILXBGYTVCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61021-66-7
• MDL Number: MFCD04440766
• PubChem SID: 162098440
• PubChem CID: 2049520

CALCULATED PROPERTIES

• Acid pKa: 15.826368
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1446465
• LogD (pH = 7.4): -0.20437759
• Log P: 1.843117
• Molar Refractivity: 63.2061 cm^3
• Polarizability: 25.635054 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.206

Product Information

• Purity: 95+%