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

• ChemBase ID: 223062
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: c1(cn(c2c1cc(cc2)OC)CC(=O)O)C(N1CCN(CC1)C/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cn2CC(=O)O)C(N1CCN(CC1)C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C26H29N3O5/c1-34-20-9-10-23-21(16-20)22(17-29(23)18-24(30)31)25(26(32)33)28-14-12-27(13-15-28)11-5-8-19-6-3-2-4-7-19/h2-10,16-17,25H,11-15,18H2,1H3,(H,30,31)(H,32,33)/b8-5+
• InChIKey: IUQKGSUMZZAQBW-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278972
• PubChem CID: 45490667

CALCULATED PROPERTIES

• Acid pKa: 2.8636658
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0403168
• LogD (pH = 7.4): -2.5931678
• Log P: 0.42227378
• Molar Refractivity: 129.9429 cm^3
• Polarizability: 51.068455 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds