methyl 3-(1H-indol-3-yl)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoate

• ChemBase ID: 189676
• Molecular Formular: C24H22N2O6
• Molecular Mass: 434.44128
• Monoisotopic Mass: 434.14778643
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27)
• InChIKey: NLPNTCULNCBQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indol-3-yl)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoate
• IUPAC Traditional name: methyl 3-(1H-indol-3-yl)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoate

Database IDs

• PubChem SID: 164245586
• PubChem CID: 2787175

CALCULATED PROPERTIES

• Acid pKa: 11.818426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7675295
• LogD (pH = 7.4): 2.767515
• Log P: 2.7675297
• Molar Refractivity: 116.1504 cm^3
• Polarizability: 46.03539 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds