(2S)-2-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 208638
• Molecular Formular: C31H23BrN2O6
• Molecular Mass: 599.42812
• Monoisotopic Mass: 598.07394847
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H23BrN2O6/c1-16-21-11-23-24(17-6-8-19(32)9-7-17)15-39-27(23)13-28(21)40-31(38)22(16)12-29(35)34-26(30(36)37)10-18-14-33-25-5-3-2-4-20(18)25/h2-9,11,13-15,26,33H,10,12H2,1H3,(H,34,35)(H,36,37)/t26-/m0/s1
• InChIKey: YGLFHIPQXVRKDL-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164264548
• PubChem CID: 1784859

CALCULATED PROPERTIES

• Acid pKa: 3.6295938
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5295005
• LogD (pH = 7.4): 2.0638201
• Log P: 5.396302
• Molar Refractivity: 151.0571 cm^3
• Polarizability: 61.244194 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds