2-(3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-1H-indol-1-yl)acetamide

• ChemBase ID: 724801
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: n1(cc(c2c1cccc2)CN(C/C=C/c1ccccc1)CCOC)CC(=O)N
• Canonical SMILES: COCCN(Cc1cn(c2c1cccc2)CC(=O)N)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-15-14-25(13-7-10-19-8-3-2-4-9-19)16-20-17-26(18-23(24)27)22-12-6-5-11-21(20)22/h2-12,17H,13-16,18H2,1H3,(H2,24,27)/b10-7+
• InChIKey: JBEVLHCLUJXLSJ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}indol-1-yl)acetamide
• Synonyms: 2-[3-({(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.173452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21834482
• LogD (pH = 7.4): 1.9420024
• Log P: 3.1955347
• Molar Refractivity: 114.4654 cm^3
• Polarizability: 45.012177 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -4.99
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 10