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

• ChemBase ID: 382482
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-13-10-14(2)18-17(11-13)15(3)19(24-18)20(25)23-9-5-8-22-16-6-4-7-21-12-16/h4,6-7,10-12,22,24H,5,8-9H2,1-3H3,(H,23,25)
• InChIKey: GCUJMAHBBHPRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095799
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.414177
• LogD (pH = 7.4): 2.716987
• Log P: 2.7233758
• Molar Refractivity: 103.112 cm^3
• Polarizability: 39.042614 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.93
• LOG S: -4.16
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6