N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamide

• ChemBase ID: 211580
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N2O4/c1-14-15(2)25(29)31-23-16(3)22(10-9-19(14)23)30-17(4)24(28)26-12-11-18-13-27-21-8-6-5-7-20(18)21/h5-10,13,17,27H,11-12H2,1-4H3,(H,26,28)
• InChIKey: VZQADOPNUNMJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamide

Database IDs

• PubChem SID: 164267490
• PubChem CID: 4838653

CALCULATED PROPERTIES

• Acid pKa: 14.926295
• 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: 47.0372 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