N,3,4,7-tetramethyl-N-(quinoxalin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase ID: 547663
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H22N4O/c1-13-9-10-14(2)20-19(13)15(3)21(25-20)22(27)26(4)12-16-11-23-17-7-5-6-8-18(17)24-16/h5-11,25H,12H2,1-4H3
• InChIKey: OFOKHRNCOASWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,4,7-tetramethyl-N-(quinoxalin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N,3,4,7-tetramethyl-N-(quinoxalin-2-ylmethyl)-1H-indole-2-carboxamide
• Synonyms: N,3,4,7-tetramethyl-N-(2-quinoxalinylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9620144
• LogD (pH = 7.4): 3.9620426
• Log P: 3.962043
• Molar Refractivity: 106.5002 cm^3
• Polarizability: 42.733315 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -4.83
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3