N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamide

• ChemBase ID: 212592
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NCCc2c[nH]c3c2cccc3)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H26N2O4/c1-14-11-21(23-15(2)16(3)25(29)31-22(23)12-14)30-17(4)24(28)26-10-9-18-13-27-20-8-6-5-7-19(18)20/h5-8,11-13,17,27H,9-10H2,1-4H3,(H,26,28)
• InChIKey: ITWZFYPCOBNDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamide

Database IDs

• PubChem SID: 164268502
• PubChem CID: 4965305

CALCULATED PROPERTIES

• Acid pKa: 15.029703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.409432
• LogD (pH = 7.4): 4.409432
• Log P: 4.409432
• Molar Refractivity: 119.4436 cm^3
• Polarizability: 47.03727 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds