1-methyl-2-phenyl-1H-indole-3-carboxylic acid

• ChemBase ID: 251769
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: c1(c(n(c2c1cccc2)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cn1c2ccccc2c(c1c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H13NO2/c1-17-13-10-6-5-9-12(13)14(16(18)19)15(17)11-7-3-2-4-8-11/h2-10H,1H3,(H,18,19)
• InChIKey: RELJLFYAYAGHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-phenyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-phenylindole-3-carboxylic acid
• Synonyms: 1-methyl-2-phenyl-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 59050-41-8
• MDL Number: MFCD06203416
• PubChem SID: 164307679
• PubChem CID: 8899719

CALCULATED PROPERTIES

• Acid pKa: 3.476463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5062022
• LogD (pH = 7.4): 0.13821135
• Log P: 3.5204933
• Molar Refractivity: 74.3111 cm^3
• Polarizability: 30.66316 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 3.728

Product Information

• Purity: 95%