3-[3-({[(2,4,5-trifluorophenyl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 585361
• Molecular Formular: C19H18F3N3O
• Molecular Mass: 361.3609296
• Monoisotopic Mass: 361.14019687
• SMILES: n1(cc(c2c1cccc2)CNCc1c(cc(c(c1)F)F)F)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C19H18F3N3O/c20-15-8-17(22)16(21)7-12(15)9-24-10-13-11-25(6-5-19(23)26)18-4-2-1-3-14(13)18/h1-4,7-8,11,24H,5-6,9-10H2,(H2,23,26)
• InChIKey: GQKNZPBUEJIHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(2,4,5-trifluorophenyl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(2,4,5-trifluorophenyl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-(3-{[(2,4,5-trifluorobenzyl)amino]methyl}-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.50172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3497837
• LogD (pH = 7.4): 2.0812058
• Log P: 2.914665
• Molar Refractivity: 93.1572 cm^3
• Polarizability: 36.053875 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.38
• LOG S: -3.87
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 7