N,3,5-trimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 316086
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(CCc1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H24N4O/c1-13-8-9-17-16(12-13)15(3)21(24-17)22(27)26(4)11-10-19-23-18-7-5-6-14(2)20(18)25-19/h5-9,12,24H,10-11H2,1-4H3,(H,23,25)
• InChIKey: PTJAWZMYINGGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,5-trimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: N,3,5-trimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-indole-2-carboxamide
• Synonyms: N,3,5-trimethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2993355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7698228
• LogD (pH = 7.4): 4.1431227
• Log P: 4.151176
• Molar Refractivity: 108.5669 cm^3
• Polarizability: 43.16494 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.96
• LOG S: -5.47
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4