5-fluoro-1,3-dimethyl-N-[4-(methylamino)butyl]-1H-indole-2-carboxamide

• ChemBase ID: 455342
• Molecular Formular: C16H22FN3O
• Molecular Mass: 291.3637832
• Monoisotopic Mass: 291.17469056
• SMILES: n1(c(c(c2c1ccc(c2)F)C)C(=O)NCCCCNC)C
• Canonical SMILES: CNCCCCNC(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C16H22FN3O/c1-11-13-10-12(17)6-7-14(13)20(3)15(11)16(21)19-9-5-4-8-18-2/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,19,21)
• InChIKey: MONJULWJQRMAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-dimethyl-N-[4-(methylamino)butyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-fluoro-1,3-dimethyl-N-[4-(methylamino)butyl]indole-2-carboxamide
• Synonyms: 5-fluoro-1,3-dimethyl-N-[4-(methylamino)butyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.56653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0694839
• LogD (pH = 7.4): -0.5385032
• Log P: 2.1590438
• Molar Refractivity: 83.3858 cm^3
• Polarizability: 32.277 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.59
• LOG S: -2.68
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 6