2-[5-(2-methylpropanamido)-1H-indol-3-yl]-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetic acid

• ChemBase ID: 222956
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(c2c([nH]c1)ccc(NC(=O)C(C)C)c2)C(N1CCN(CC1)C/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: CC(C(=O)Nc1ccc2c(c1)c(c[nH]2)C(C(=O)O)N1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C27H32N4O3/c1-19(2)26(32)29-21-10-11-24-22(17-21)23(18-28-24)25(27(33)34)31-15-13-30(14-16-31)12-6-9-20-7-4-3-5-8-20/h3-11,17-19,25,28H,12-16H2,1-2H3,(H,29,32)(H,33,34)/b9-6+
• InChIKey: HKSFQRSIIMGMLD-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methylpropanamido)-1H-indol-3-yl]-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: [5-(2-methylpropanamido)-1H-indol-3-yl]({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl})acetic acid

Database IDs

• PubChem SID: 164278866
• PubChem CID: 45490599

CALCULATED PROPERTIES

• Acid pKa: 0.99276006
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6370043
• LogD (pH = 7.4): 1.626992
• Log P: 1.6373534
• Molar Refractivity: 136.5628 cm^3
• Polarizability: 52.94276 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds