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

• ChemBase ID: 225715
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCC(C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)NCC(C)C)OC
• InChI: InChI=1S/C16H22N2O3/c1-10(2)9-17-16(19)12-8-11-13(20-4)6-7-14(21-5)15(11)18(12)3/h6-8,10H,9H2,1-5H3,(H,17,19)
• InChIKey: ZBKAJNMYBGGSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281625
• PubChem CID: 71753492

CALCULATED PROPERTIES

• Acid pKa: 16.354612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2189615
• LogD (pH = 7.4): 2.218962
• Log P: 2.218962
• Molar Refractivity: 82.5644 cm^3
• Polarizability: 32.537716 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds