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

• ChemBase ID: 252208
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(c(n(c2c1cc(cc2)OC)CCC)C)C(=O)O
• Canonical SMILES: CCCn1c2ccc(cc2c(c1C)C(=O)O)OC
• InChI: InChI=1S/C14H17NO3/c1-4-7-15-9(2)13(14(16)17)11-8-10(18-3)5-6-12(11)15/h5-6,8H,4,7H2,1-3H3,(H,16,17)
• InChIKey: GTRKZYWTBFQHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17826-24-3
• MDL Number: MFCD08246124
• PubChem SID: 164308118
• PubChem CID: 16227125

CALCULATED PROPERTIES

• Acid pKa: 3.3675168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75588477
• LogD (pH = 7.4): -0.53641224
• Log P: 2.8744872
• Molar Refractivity: 70.1829 cm^3
• Polarizability: 27.5853 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.745

Product Information

• Purity: 95%