methyl 5,6-dimethoxy-3-(2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetamido)-1H-indole-2-carboxylate

• ChemBase ID: 191255
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCN(CC1)C/C=C/c1ccccc1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H32N4O5/c1-34-22-16-20-21(17-23(22)35-2)28-26(27(33)36-3)25(20)29-24(32)18-31-14-12-30(13-15-31)11-7-10-19-8-5-4-6-9-19/h4-10,16-17,28H,11-15,18H2,1-3H3,(H,29,32)/b10-7+
• InChIKey: TYEFIQPBRCZMMK-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6-dimethoxy-3-(2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetamido)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5,6-dimethoxy-3-(2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetamido)-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164247165
• PubChem CID: 5902746

CALCULATED PROPERTIES

• Acid pKa: 10.817814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9587904
• LogD (pH = 7.4): 3.4361312
• Log P: 3.6408606
• Molar Refractivity: 141.247 cm^3
• Polarizability: 54.5224 Å^3
• Polar Surface Area: 96.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds