ethyl 5-methoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate

• ChemBase ID: 191203
• Molecular Formular: C22H24N2O7
• Molecular Mass: 428.43516
• Monoisotopic Mass: 428.15835112
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)c1cc(OC)c(c(c1)OC)OC)cc(cc2)OC
• InChI: InChI=1S/C22H24N2O7/c1-6-31-22(26)19-18(14-11-13(27-2)7-8-15(14)23-19)24-21(25)12-9-16(28-3)20(30-5)17(10-12)29-4/h7-11,23H,6H2,1-5H3,(H,24,25)
• InChIKey: VPZXPDKHYMWCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247113
• PubChem CID: 1769523

CALCULATED PROPERTIES

• Acid pKa: 10.889299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.463492
• LogD (pH = 7.4): 3.4633687
• Log P: 3.4634936
• Molar Refractivity: 115.1822 cm^3
• Polarizability: 44.512184 Å^3
• Polar Surface Area: 108.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds