N-(3-aminopropyl)-2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}acetamide

• ChemBase ID: 340727
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: n1(c2c(c(c1C)CC(=O)NCCCN)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: NCCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O2/c1-14-17(12-20(27)24-11-3-10-23)21-18(4-2-5-19(21)26)25(14)13-15-6-8-16(22)9-7-15/h6-9H,2-5,10-13,23H2,1H3,(H,24,27)
• InChIKey: KDHWQCVJRQZGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}acetamide
• IUPAC Traditional name: N-(3-aminopropyl)-2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}acetamide
• Synonyms: N-(3-aminopropyl)-2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2618058
• LogD (pH = 7.4): -0.38200116
• Log P: 1.7329725
• Molar Refractivity: 104.8341 cm^3
• Polarizability: 39.447613 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -3.27
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 7