2-{1-[(3,5-dimethoxyphenyl)methyl]-1H-indol-3-yl}acetic acid

• ChemBase ID: 117370
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: n1(cc(c2c1cccc2)CC(=O)O)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)Cn1cc(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C19H19NO4/c1-23-15-7-13(8-16(10-15)24-2)11-20-12-14(9-19(21)22)17-5-3-4-6-18(17)20/h3-8,10,12H,9,11H2,1-2H3,(H,21,22)
• InChIKey: RJWHWSGTGAGKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-1H-indol-3-yl}acetic acid
• IUPAC Traditional name: {1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl}acetic acid
• Synonyms: [1-(3,5-dimethoxybenzyl)-1H-indol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD11986884
• PubChem SID: 162101979
• PubChem CID: 33679395

CALCULATED PROPERTIES

• Acid pKa: 3.9846966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.818383
• LogD (pH = 7.4): 0.17478095
• Log P: 3.3425627
• Molar Refractivity: 90.8878 cm^3
• Polarizability: 36.109077 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.238

Product Information

• Purity: 95+%