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

• ChemBase ID: 23915
• Molecular Formular: C10H13ClN2S
• Molecular Mass: 228.74162
• Monoisotopic Mass: 228.04879711
• SMILES: [nH]1cc(c2c1cccc2)SCCN.Cl
• Canonical SMILES: NCCSc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C10H12N2S.ClH/c11-5-6-13-10-7-12-9-4-2-1-3-8(9)10;/h1-4,7,12H,5-6,11H2;1H
• InChIKey: ZSXXRNUKFPTKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997542
• PubChem SID: 160987222
• PubChem CID: 20152356

CALCULATED PROPERTIES

• Acid pKa: 15.630517
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3440862
• LogD (pH = 7.4): -0.4028489
• Log P: 1.6435558
• Molar Refractivity: 58.0564 cm^3
• Polarizability: 23.872684 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false