4,7-dimethoxy-1-methyl-N-(2-phenylethyl)-1H-indole-2-carboxamide

• ChemBase ID: 225539
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCCc1ccccc1)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)NCCc1ccccc1)OC
• InChI: InChI=1S/C20H22N2O3/c1-22-16(20(23)21-12-11-14-7-5-4-6-8-14)13-15-17(24-2)9-10-18(25-3)19(15)22/h4-10,13H,11-12H2,1-3H3,(H,21,23)
• InChIKey: QRESVNGVCNXXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-1-methyl-N-(2-phenylethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 4,7-dimethoxy-1-methyl-N-(2-phenylethyl)indole-2-carboxamide

Database IDs

• PubChem SID: 164281449
• PubChem CID: 71753328

CALCULATED PROPERTIES

• Acid pKa: 16.35359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.987793
• LogD (pH = 7.4): 2.9877932
• Log P: 2.9877932
• Molar Refractivity: 98.1878 cm^3
• Polarizability: 38.45875 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds