1-methyl-2,3-dihydro-1H-indole-4-carboxylic acid

• ChemBase ID: 282032
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c12c(N(CC2)C)cccc1C(=O)O
• Canonical SMILES: CN1CCc2c1cccc2C(=O)O
• InChI: InChI=1S/C10H11NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: QOLDZPOZKZZFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2,3-dihydroindole-4-carboxylic acid
• Synonyms: 1-methylindoline-4-carboxylic acid

Database IDs

• CAS Number: 168899-63-6
• MDL Number: MFCD16622223
• PubChem SID: 180667563
• PubChem CID: 47003667

CALCULATED PROPERTIES

• Acid pKa: 4.8203154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9690049
• LogD (pH = 7.4): -0.79864717
• Log P: 1.6052189
• Molar Refractivity: 51.0524 cm^3
• Polarizability: 18.516912 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%; 95+%