3,4,5-trimethoxy-N-[1-(2-methylpropyl)-1H-indol-4-yl]benzamide

• ChemBase ID: 226213
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: n1(c2c(cc1)c(NC(=O)c1cc(c(c(c1)OC)OC)OC)ccc2)CC(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1cccc2c1ccn2CC(C)C
• InChI: InChI=1S/C22H26N2O4/c1-14(2)13-24-10-9-16-17(7-6-8-18(16)24)23-22(25)15-11-19(26-3)21(28-5)20(12-15)27-4/h6-12,14H,13H2,1-5H3,(H,23,25)
• InChIKey: QKARJKOMYFONLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-[1-(2-methylpropyl)-1H-indol-4-yl]benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-[1-(2-methylpropyl)indol-4-yl]benzamide

Database IDs

• PubChem SID: 164282123
• PubChem CID: 71692178

CALCULATED PROPERTIES

• Acid pKa: 11.324226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1588573
• LogD (pH = 7.4): 4.1588087
• Log P: 4.158858
• Molar Refractivity: 110.7085 cm^3
• Polarizability: 42.981724 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds