4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197872
• Molecular Formular: C29H26N2O6S
• Molecular Mass: 530.59154
• Monoisotopic Mass: 530.15115756
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N2O6S/c1-17-8-10-21(11-9-17)38(34,35)31-25(15-20-16-30-24-7-5-4-6-23(20)24)29(33)36-26-13-12-22-18(2)14-27(32)37-28(22)19(26)3/h4-14,16,25,30-31H,15H2,1-3H3/t25-/m0/s1
• InChIKey: PEZBBMDEQWTDNV-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253782
• PubChem CID: 1801797

CALCULATED PROPERTIES

• Acid pKa: 10.360461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.5449867
• LogD (pH = 7.4): 5.544571
• Log P: 5.5449924
• Molar Refractivity: 143.7983 cm^3
• Polarizability: 56.995895 Å^3
• Polar Surface Area: 114.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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