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

• ChemBase ID: 310393
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCN)C
• Canonical SMILES: Cc1c(CCN)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C11H13ClN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3
• InChIKey: PPPQHAMKVHECAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203-95-8
• MDL Number: MFCD02656509

CALCULATED PROPERTIES

• 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