2-(2-methyl-2,3-dihydro-1H-indol-1-yl)acetic acid hydrochloride

• ChemBase ID: 55111
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1ccc2c(c1)N(C(C2)C)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CN1C(C)Cc2c1cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14;/h2-5,8H,6-7H2,1H3,(H,13,14);1H
• InChIKey: HHQNQTXLGAOMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-2,3-dihydro-1H-indol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (2-methyl-2,3-dihydroindol-1-yl)acetic acid hydrochloride
• Synonyms: (2-Methyl-2,3-dihydro-1H-indol-1-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD13250081
• PubChem SID: 162059874
• PubChem CID: 56773482

CALCULATED PROPERTIES

• Acid pKa: 4.5271006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0000422
• LogD (pH = 7.4): -0.77126116
• Log P: 2.0157366
• Molar Refractivity: 54.2996 cm^3
• Polarizability: 20.381447 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false