2-[3-({[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase ID: 703422
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: n1(c(c(c2c1cccc2)CNCCc1nc2c([nH]1)cc(cc2)F)C)CC(=O)N
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNCc1c2ccccc2n(c1C)CC(=O)N
• InChI: InChI=1S/C21H22FN5O/c1-13-16(15-4-2-3-5-19(15)27(13)12-20(23)28)11-24-9-8-21-25-17-7-6-14(22)10-18(17)26-21/h2-7,10,24H,8-9,11-12H2,1H3,(H2,23,28)(H,25,26)
• InChIKey: DOYFTUDDNWPMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-({[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-2-methylindol-1-yl]acetamide
• Synonyms: 2-[3-({[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.037772
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4037116
• LogD (pH = 7.4): -0.083793625
• Log P: 2.1882472
• Molar Refractivity: 106.1116 cm^3
• Polarizability: 42.718773 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.57
• LOG S: -5.28
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 7