6-oxo-6H-benzo[c]chromen-3-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 196444
• Molecular Formular: C31H24N2O6S
• Molecular Mass: 552.59706
• Monoisotopic Mass: 552.1355075
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)cccc3)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H24N2O6S/c1-19-10-13-22(14-11-19)40(36,37)33-28(16-20-18-32-27-9-5-4-6-23(20)27)31(35)38-21-12-15-25-24-7-2-3-8-26(24)30(34)39-29(25)17-21/h2-15,17-18,28,32-33H,16H2,1H3/t28-/m1/s1
• InChIKey: DDWNKEWOBBYLQU-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164252354
• PubChem CID: 1800889

CALCULATED PROPERTIES

• Acid pKa: 10.360462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.874139
• LogD (pH = 7.4): 5.873723
• Log P: 5.874144
• Molar Refractivity: 149.8656 cm^3
• Polarizability: 60.802467 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