(2S)-3-(1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 195192
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H24N2O6/c29-24(28-22(25(30)31)11-15-13-27-21-8-4-3-5-17(15)21)14-33-16-9-10-19-18-6-1-2-7-20(18)26(32)34-23(19)12-16/h3-5,8-10,12-13,22,27H,1-2,6-7,11,14H2,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: LBMHQPSKMIUMEV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164251102
• PubChem CID: 1798864

CALCULATED PROPERTIES

• Acid pKa: 3.534893
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4844931
• LogD (pH = 7.4): 0.077928044
• Log P: 3.4425976
• Molar Refractivity: 123.1382 cm^3
• Polarizability: 48.736984 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds