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

• ChemBase ID: 191013
• Molecular Formular: C20H20N2O6
• Molecular Mass: 384.3826
• Monoisotopic Mass: 384.13213637
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)NC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C20H20N2O6/c1-10-5-6-13-12(7-10)16(17(21-13)20(24)25)22-19(23)11-8-14(26-2)18(28-4)15(9-11)27-3/h5-9,21H,1-4H3,(H,22,23)(H,24,25)
• InChIKey: HGZWQZUZFOCHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246923
• PubChem CID: 1761892

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.8309298
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7595559
• LogD (pH = 7.4): 0.18398632
• Log P: 3.4318843
• Molar Refractivity: 104.2425 cm^3
• Polarizability: 39.816948 Å^3
• Polar Surface Area: 109.88 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds