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

• ChemBase ID: 222784
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: c1(c2c(n(c1)CCC(=O)O)ccc(c2)OC)C(N1CCN(CC1)C/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cn2CCC(=O)O)C(N1CCN(CC1)C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C27H31N3O5/c1-35-21-9-10-24-22(18-21)23(19-30(24)13-11-25(31)32)26(27(33)34)29-16-14-28(15-17-29)12-5-8-20-6-3-2-4-7-20/h2-10,18-19,26H,11-17H2,1H3,(H,31,32)(H,33,34)/b8-5+
• InChIKey: IKFYRUCZQPCYNP-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278694
• PubChem CID: 45490471

CALCULATED PROPERTIES

• Acid pKa: 0.94474053
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7723087
• LogD (pH = 7.4): -2.342506
• Log P: 0.6545831
• Molar Refractivity: 134.6423 cm^3
• Polarizability: 52.911156 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds