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

• ChemBase ID: 225784
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCC1CCOCC1)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)NCC1CCOCC1)OC
• InChI: InChI=1S/C18H24N2O4/c1-20-14(18(21)19-11-12-6-8-24-9-7-12)10-13-15(22-2)4-5-16(23-3)17(13)20/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,21)
• InChIKey: QHYOIXJWFVXCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281694
• PubChem CID: 71753556

CALCULATED PROPERTIES

• Acid pKa: 16.354292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3964452
• LogD (pH = 7.4): 1.3964456
• Log P: 1.3964456
• Molar Refractivity: 92.1137 cm^3
• Polarizability: 36.186653 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds