N-(2H-1,3-benzodioxol-5-ylmethyl)-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 225549
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)NCc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C20H20N2O5/c1-22-14(9-13-15(24-2)6-7-17(25-3)19(13)22)20(23)21-10-12-4-5-16-18(8-12)27-11-26-16/h4-9H,10-11H2,1-3H3,(H,21,23)
• InChIKey: ZZJQDIDNVHONCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4,7-dimethoxy-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164281459
• PubChem CID: 71753337

CALCULATED PROPERTIES

• Acid pKa: 16.331793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3223653
• LogD (pH = 7.4): 2.3223655
• Log P: 2.3223655
• Molar Refractivity: 99.1997 cm^3
• Polarizability: 39.073742 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds