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

• ChemBase ID: 115692
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: n1(c(c(c2c1cccc2)SCCN)C)C
• Canonical SMILES: NCCSc1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C12H16N2S/c1-9-12(15-8-7-13)10-5-3-4-6-11(10)14(9)2/h3-6H,7-8,13H2,1-2H3
• InChIKey: SPLLUYUXNRLCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)sulfanyl]-1,2-dimethyl-1H-indole
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]-1,2-dimethylindole
• Synonyms: {2-[(1,2-Dimethyl-1H-indol-3-yl)thio]ethyl}amine

Database IDs

• MDL Number: MFCD11986717
• PubChem SID: 162100494
• PubChem CID: 13089121

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.92094475
• LogD (pH = 7.4): 0.019529533
• Log P: 2.0667932
• Molar Refractivity: 68.1028 cm^3
• Polarizability: 27.396433 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.596

Product Information

• Purity: 95+%