3-(2-aminoethyl)-5,7-dichloro-1H-indole-2-carboxylic acid hydrochloride

• ChemBase ID: 55515
• Molecular Formular: C11H11Cl3N2O2
• Molecular Mass: 309.57624
• Monoisotopic Mass: 307.98861064
• SMILES: c1(cc(c2c(c1)c(c([nH]2)C(=O)O)CCN)Cl)Cl.Cl
• Canonical SMILES: NCCc1c([nH]c2c1cc(Cl)cc2Cl)C(=O)O.Cl
• InChI: InChI=1S/C11H10Cl2N2O2.ClH/c12-5-3-7-6(1-2-14)10(11(16)17)15-9(7)8(13)4-5;/h3-4,15H,1-2,14H2,(H,16,17);1H
• InChIKey: IALUYXFAGLZFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-5,7-dichloro-1H-indole-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-5,7-dichloro-1H-indole-2-carboxylic acid hydrochloride
• Synonyms: 3-(2-Aminoethyl)-5,7-dichloro-1H-indole-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18071315
• PubChem SID: 162060278
• PubChem CID: 56773605

CALCULATED PROPERTIES

• Acid pKa: 3.3267107
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.007131827
• LogD (pH = 7.4): 0.0074545895
• Log P: 0.008661205
• Molar Refractivity: 67.1162 cm^3
• Polarizability: 26.787966 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false