(2S)-3-(1H-indol-3-yl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 197436
• Molecular Formular: C25H22N2O6
• Molecular Mass: 446.45198
• Monoisotopic Mass: 446.14778643
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H22N2O6/c28-23(27-21(24(29)30)10-14-12-26-20-7-2-1-4-16(14)20)13-32-15-8-9-18-17-5-3-6-19(17)25(31)33-22(18)11-15/h1-2,4,7-9,11-12,21,26H,3,5-6,10,13H2,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: FNFQCEGHMNKYIA-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164253346
• PubChem CID: 1751100

CALCULATED PROPERTIES

• Acid pKa: 3.5348887
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0399203
• LogD (pH = 7.4): -0.366642
• Log P: 2.998029
• Molar Refractivity: 118.5372 cm^3
• Polarizability: 46.898273 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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