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

• ChemBase ID: 190727
• Molecular Formular: C20H20N2O7
• Molecular Mass: 400.382
• Monoisotopic Mass: 400.12705099
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(NC(=O)c1cc(OC)c(c(c1)OC)OC)c([nH]2)C(=O)O
• InChI: InChI=1S/C20H20N2O7/c1-26-11-5-6-13-12(9-11)16(17(21-13)20(24)25)22-19(23)10-7-14(27-2)18(29-4)15(8-10)28-3/h5-9,21H,1-4H3,(H,22,23)(H,24,25)
• InChIKey: RMWAXHWWRAXQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246637
• PubChem CID: 1755505

CALCULATED PROPERTIES

• Acid pKa: 3.8317544
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0892596
• LogD (pH = 7.4): -0.4867135
• Log P: 2.7607915
• Molar Refractivity: 105.6645 cm^3
• Polarizability: 40.59479 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds