4,7-dimethoxy-1-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase ID: 225630
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCc1cnccc1)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)NCc1cccnc1)OC
• InChI: InChI=1S/C18H19N3O3/c1-21-14(18(22)20-11-12-5-4-8-19-10-12)9-13-15(23-2)6-7-16(24-3)17(13)21/h4-10H,11H2,1-3H3,(H,20,22)
• InChIKey: IFTQDBAWTYZSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-1-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 4,7-dimethoxy-1-methyl-N-(pyridin-3-ylmethyl)indole-2-carboxamide

Database IDs

• PubChem SID: 164281540
• PubChem CID: 71753411

CALCULATED PROPERTIES

• Acid pKa: 16.25802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4089319
• LogD (pH = 7.4): 1.480446
• Log P: 1.4814595
• Molar Refractivity: 91.2759 cm^3
• Polarizability: 35.705254 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds