5-bromo-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylic acid

• ChemBase ID: 191038
• Molecular Formular: C19H17BrN2O6
• Molecular Mass: 449.25208
• Monoisotopic Mass: 448.02699827
• SMILES: c1(c(c2c([nH]1)ccc(c2)Br)NC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1c([nH]c2c1cc(Br)cc2)C(=O)O
• InChI: InChI=1S/C19H17BrN2O6/c1-26-13-6-9(7-14(27-2)17(13)28-3)18(23)22-15-11-8-10(20)4-5-12(11)21-16(15)19(24)25/h4-8,21H,1-3H3,(H,22,23)(H,24,25)
• InChIKey: PYAMLVXVVQQSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 164246948
• PubChem CID: 1761913

CALCULATED PROPERTIES

• Acid pKa: 3.8297641
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0137622
• LogD (pH = 7.4): 0.4387697
• Log P: 3.6872156
• Molar Refractivity: 106.8241 cm^3
• Polarizability: 40.8976 Å^3
• Polar Surface Area: 109.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds