(2S)-3-(1H-indol-3-yl)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 195234
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCC3
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H24N2O6/c1-14-22(10-9-18-17-6-4-7-19(17)26(32)34-24(14)18)33-13-23(29)28-21(25(30)31)11-15-12-27-20-8-3-2-5-16(15)20/h2-3,5,8-10,12,21,27H,4,6-7,11,13H2,1H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: MYRTWMRQFUVQHY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-({6-methyl-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-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164251144
• PubChem CID: 1748544

CALCULATED PROPERTIES

• Acid pKa: 3.6262887
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.641459
• LogD (pH = 7.4): 0.17776527
• Log P: 3.5114503
• Molar Refractivity: 123.5784 cm^3
• Polarizability: 48.6629 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