2-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 470571
• Molecular Formular: C17H16FN3O2
• Molecular Mass: 313.3262432
• Monoisotopic Mass: 313.12265499
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C17H16FN3O2/c1-21(10-16-14(17(22)23)3-2-6-19-16)9-13-8-11-7-12(18)4-5-15(11)20-13/h2-8,20H,9-10H2,1H3,(H,22,23)
• InChIKey: BJJFXNSEANRTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2179167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3342753
• LogD (pH = 7.4): -0.70901495
• Log P: -0.3317428
• Molar Refractivity: 84.9708 cm^3
• Polarizability: 33.247177 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.54
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5