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

• ChemBase ID: 220553
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C25H25N3O5/c1-15-11-24(30)33-22-12-18(7-8-19(15)22)32-14-23(29)28-16(2)25(31)26-10-9-17-13-27-21-6-4-3-5-20(17)21/h3-8,11-13,16,27H,9-10,14H2,1-2H3,(H,26,31)(H,28,29)/t16-/m0/s1
• InChIKey: HUTWVQWLANZGSN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276463
• PubChem CID: 42506537

CALCULATED PROPERTIES

• Acid pKa: 12.153963
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.395177
• LogD (pH = 7.4): 2.3951702
• Log P: 2.3951771
• Molar Refractivity: 122.8488 cm^3
• Polarizability: 48.31561 Å^3
• Polar Surface Area: 109.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds