N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 225703
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCn1c2c(cc1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22N2O5/c1-15-11-23(27)30-21-13-18(3-5-19(15)21)29-14-22(26)24-8-10-25-9-7-16-12-17(28-2)4-6-20(16)25/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,24,26)
• InChIKey: HXBRXLHLXCXDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[2-(5-methoxyindol-1-yl)ethyl]-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164281613
• PubChem CID: 71753480

CALCULATED PROPERTIES

• Acid pKa: 14.7775955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7862873
• LogD (pH = 7.4): 2.7862873
• Log P: 2.7862873
• Molar Refractivity: 111.6327 cm^3
• Polarizability: 44.098534 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds