hydrogen 2-(5-chloro-1H-indol-3-yl)ethan-1-amine chloride

• ChemBase ID: 287116
• Molecular Formular: C10H11Cl2N2-
• Molecular Mass: 230.11374
• Monoisotopic Mass: 229.02992872
• SMILES: c1c(c2c([nH]1)ccc(c2)Cl)CCN.[Cl-]
• Canonical SMILES: NCCc1c[nH]c2c1cc(Cl)cc2.[Cl-]
• InChI: InChI=1S/C10H11ClN2.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6,13H,3-4,12H2;1H/p-1
• InChIKey: PBANXRNIXGEHPZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 2-(5-chloro-1H-indol-3-yl)ethan-1-amine chloride
• IUPAC Traditional name: hydrogen 2-(5-chloro-1H-indol-3-yl)ethanamine chloride
• Synonyms: 5-Chlorotryptamine hydrochloride

Database IDs

• CAS Number: 942-26-7
• MDL Number: MFCD00051990
• PubChem SID: 180672647
• PubChem CID: 73994918

CALCULATED PROPERTIES

• Acid pKa: 17.055782
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9158608
• LogD (pH = 7.4): -0.16246983
• Log P: 2.0904822
• Molar Refractivity: 55.1777 cm^3
• Polarizability: 22.54476 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%