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

• ChemBase ID: 195909
• Molecular Formular: C28H24N2O6S
• Molecular Mass: 516.56496
• Monoisotopic Mass: 516.1355075
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)C)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N2O6S/c1-17-7-10-21(11-8-17)37(33,34)30-25(14-19-16-29-24-6-4-3-5-23(19)24)28(32)35-20-9-12-22-18(2)13-27(31)36-26(22)15-20/h3-13,15-16,25,29-30H,14H2,1-2H3/t25-/m0/s1
• InChIKey: ZHXDQOKAIDNGOT-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251819
• PubChem CID: 1799620

CALCULATED PROPERTIES

• Acid pKa: 10.360462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0315657
• LogD (pH = 7.4): 5.03115
• Log P: 5.031571
• Molar Refractivity: 138.7571 cm^3
• Polarizability: 55.22971 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