2-(4,7-dichloro-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 182392
• Molecular Formular: C10H11Cl3N2
• Molecular Mass: 265.56674
• Monoisotopic Mass: 263.9987814
• SMILES: [nH]1c2c(c(c1)CCN)c(ccc2Cl)Cl.Cl
• Canonical SMILES: NCCc1c[nH]c2c1c(Cl)ccc2Cl.Cl
• InChI: InChI=1S/C10H10Cl2N2.ClH/c11-7-1-2-8(12)10-9(7)6(3-4-13)5-14-10;/h1-2,5,14H,3-4,13H2;1H
• InChIKey: NVALSMCKUIKWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,7-dichloro-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4,7-dichloro-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• PubChem SID: 164238302
• PubChem CID: 2827492

CALCULATED PROPERTIES

• Acid pKa: 15.783036
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.3106158
• LogD (pH = 7.4): 0.45794928
• Log P: 2.694527
• Molar Refractivity: 59.9825 cm^3
• Polarizability: 24.41475 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds