N-(2H-1,3-benzodioxol-5-yl)-2-[(4,5-dimethoxy-1H-indol-2-yl)formamido]acetamide

• ChemBase ID: 221279
• Molecular Formular: C20H19N3O6
• Molecular Mass: 397.38136
• Monoisotopic Mass: 397.12738534
• SMILES: c12cc([nH]c1ccc(c2OC)OC)C(=O)NCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1c(OC)ccc2c1cc([nH]2)C(=O)NCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O6/c1-26-16-6-4-13-12(19(16)27-2)8-14(23-13)20(25)21-9-18(24)22-11-3-5-15-17(7-11)29-10-28-15/h3-8,23H,9-10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: SKKDUHFMZVYKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-[(4,5-dimethoxy-1H-indol-2-yl)formamido]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-[(4,5-dimethoxy-1H-indol-2-yl)formamido]acetamide

Database IDs

• PubChem SID: 164277189
• PubChem CID: 42507434

CALCULATED PROPERTIES

• Acid pKa: 12.856363
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2865014
• LogD (pH = 7.4): 1.2865001
• Log P: 1.2865014
• Molar Refractivity: 104.0523 cm^3
• Polarizability: 40.3846 Å^3
• Polar Surface Area: 110.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds