2-(5-chloro-2-methyl-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 35135
• Molecular Formular: C11H14Cl2N2
• Molecular Mass: 245.14826
• Monoisotopic Mass: 244.05340382
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCN)C.Cl
• Canonical SMILES: Cc1c(CCN)c2c([nH]1)ccc(c2)Cl.Cl
• InChI: InChI=1S/C11H13ClN2.ClH/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7;/h2-3,6,14H,4-5,13H2,1H3;1H
• InChIKey: OWBCWPKSLSERBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203-95-8
• MDL Number: MFCD03701389
• PubChem SID: 160998442
• PubChem CID: 16495330

CALCULATED PROPERTIES

• Acid pKa: 17.170948
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.7169201
• LogD (pH = 7.4): 0.028391598
• Log P: 2.2900434
• Molar Refractivity: 60.3274 cm^3
• Polarizability: 24.308619 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false