2-[2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-indol-1-yl]acetamide

• ChemBase ID: 693924
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(c2nc3c(n2C)cccc3)c(n(c2c1cccc2)CC(=O)N)C
• Canonical SMILES: NC(=O)Cn1c2ccccc2c(c1C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H18N4O/c1-12-18(19-21-14-8-4-6-10-16(14)22(19)2)13-7-3-5-9-15(13)23(12)11-17(20)24/h3-10H,11H2,1-2H3,(H2,20,24)
• InChIKey: XGORVHGDFKFMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-methyl-3-(1-methyl-1,3-benzodiazol-2-yl)indol-1-yl]acetamide
• Synonyms: 2-[2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.298174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6283445
• LogD (pH = 7.4): 2.699989
• Log P: 2.7009904
• Molar Refractivity: 104.0065 cm^3
• Polarizability: 38.630264 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -5.22
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 3