4-ethyl-2-oxo-2H-chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 198021
• Molecular Formular: C29H26N2O6S
• Molecular Mass: 530.59154
• Monoisotopic Mass: 530.15115756
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CC)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N2O6S/c1-3-19-15-28(32)37-27-16-21(10-13-24(19)27)36-29(33)26(14-20-17-30-25-7-5-4-6-23(20)25)31-38(34,35)22-11-8-18(2)9-12-22/h4-13,15-17,26,30-31H,3,14H2,1-2H3/t26-/m1/s1
• InChIKey: CFOIFOCZOQJFHW-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-oxo-2H-chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 4-ethyl-2-oxochromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253931
• PubChem CID: 1752230

CALCULATED PROPERTIES

• Acid pKa: 10.360462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.4761343
• LogD (pH = 7.4): 5.4757185
• Log P: 5.4761395
• Molar Refractivity: 143.3581 cm^3
• Polarizability: 57.07041 Å^3
• Polar Surface Area: 114.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds