methyl 5,6-dimethoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate

• ChemBase ID: 190873
• Molecular Formular: C22H24N2O8
• Molecular Mass: 444.43456
• Monoisotopic Mass: 444.15326574
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)OC
• Canonical SMILES: COc1cc2[nH]c(c(c2cc1OC)NC(=O)c1cc(OC)c(c(c1)OC)OC)C(=O)OC
• InChI: InChI=1S/C22H24N2O8/c1-27-14-9-12-13(10-15(14)28-2)23-19(22(26)32-6)18(12)24-21(25)11-7-16(29-3)20(31-5)17(8-11)30-4/h7-10,23H,1-6H3,(H,24,25)
• InChIKey: AYJJZIVKAQMRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6-dimethoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5,6-dimethoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164246783
• PubChem CID: 1761802

CALCULATED PROPERTIES

• Acid pKa: 10.9104805
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.949013
• LogD (pH = 7.4): 2.948896
• Log P: 2.9490144
• Molar Refractivity: 116.8968 cm^3
• Polarizability: 45.215324 Å^3
• Polar Surface Area: 117.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds