3,5,7-trimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-2-carboxamide

• ChemBase ID: 597758
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C19H22N4O/c1-12-9-13(2)17-16(10-12)14(3)18(23-17)19(24)22-8-7-21-15-5-4-6-20-11-15/h4-6,9-11,21,23H,7-8H2,1-3H3,(H,22,24)
• InChIKey: YEXONEXJGJNAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5,7-trimethyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-indole-2-carboxamide
• Synonyms: 3,5,7-trimethyl-N-[2-(3-pyridinylamino)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.77
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 3
• Log P: 2.6

JChem

• Molar Refractivity: 98.2466 cm^3
• Polarizability: 37.197346 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.094101
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3869567
• LogD (pH = 7.4): 2.6580343
• Log P: 2.6634161