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

• ChemBase ID: 225593
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCCCOC)C
• Canonical SMILES: COCCCNC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C16H22N2O4/c1-18-12(16(19)17-8-5-9-20-2)10-11-13(21-3)6-7-14(22-4)15(11)18/h6-7,10H,5,8-9H2,1-4H3,(H,17,19)
• InChIKey: YWSZGOVZZOBPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281503
• PubChem CID: 71753378

CALCULATED PROPERTIES

• Acid pKa: 16.356974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9876428
• LogD (pH = 7.4): 0.98764306
• Log P: 0.98764306
• Molar Refractivity: 84.7291 cm^3
• Polarizability: 33.23272 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds