1-benzyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

• ChemBase ID: 120409
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c1(c(n(c2c1cc(cc2)OC)Cc1ccccc1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)c(n2Cc1ccccc1)C
• InChI: InChI=1S/C18H17NO3/c1-12-17(18(20)21)15-10-14(22-2)8-9-16(15)19(12)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: UDXINIVAVPGBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-methoxy-2-methylindole-3-carboxylic acid
• Synonyms: 1-benzyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00409375
• PubChem SID: 162214762
• PubChem CID: 698977

CALCULATED PROPERTIES

• Acid pKa: 3.3670032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6005374
• LogD (pH = 7.4): 0.30860785
• Log P: 3.71963
• Molar Refractivity: 85.5229 cm^3
• Polarizability: 33.508396 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 4.205

Product Information

• Purity: 95%