5-methyl-3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-1H-indole-2-carboxylic acid

• ChemBase ID: 586139
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-3-13-25(14-7-10-18-8-5-4-6-9-18)16-20-19-15-17(2)11-12-21(19)24-22(20)23(26)27/h4-6,8-9,11-12,15,24H,3,13-14,16H2,1-2H3,(H,26,27)
• InChIKey: YPBJCGWCYGACSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-1H-indole-2-carboxylic acid
• Synonyms: 5-methyl-3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-1H-indole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2464013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4505181
• LogD (pH = 7.4): 2.4367154
• Log P: 2.4514425
• Molar Refractivity: 107.3792 cm^3
• Polarizability: 42.57957 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.11
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 8