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

• ChemBase ID: 225586
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCCC(C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)NCCC(C)C)OC
• InChI: InChI=1S/C17H24N2O3/c1-11(2)8-9-18-17(20)13-10-12-14(21-4)6-7-15(22-5)16(12)19(13)3/h6-7,10-11H,8-9H2,1-5H3,(H,18,20)
• InChIKey: XXCZZKATIIMWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281496
• PubChem CID: 71753371

CALCULATED PROPERTIES

• Acid pKa: 16.35801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5855768
• LogD (pH = 7.4): 2.585577
• Log P: 2.585577
• Molar Refractivity: 87.2424 cm^3
• Polarizability: 34.38045 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