[4-fluoro-3-(5-methyl-1H-indol-3-yl)phenyl]methanamine

• ChemBase ID: 535419
• Molecular Formular: C16H15FN2
• Molecular Mass: 254.3021032
• Monoisotopic Mass: 254.12192671
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1c[nH]c2c1cc(C)cc2)F
• InChI: InChI=1S/C16H15FN2/c1-10-2-5-16-13(6-10)14(9-19-16)12-7-11(8-18)3-4-15(12)17/h2-7,9,19H,8,18H2,1H3
• InChIKey: UUEIDHZXVOVHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(5-methyl-1H-indol-3-yl)phenyl]methanamine
• IUPAC Traditional name: [4-fluoro-3-(5-methyl-1H-indol-3-yl)phenyl]methanamine
• Synonyms: 1-[4-fluoro-3-(5-methyl-1H-indol-3-yl)phenyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.605612
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5238796
• LogD (pH = 7.4): 1.5398026
• Log P: 3.5011249
• Molar Refractivity: 76.0117 cm^3
• Polarizability: 31.3669 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.74
• LOG S: -3.24
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2