N-[2-(pyridin-3-ylformamido)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 731347
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-13-6-7-14(2)20-19(13)17(15(3)25-20)11-18(26)23-9-10-24-21(27)16-5-4-8-22-12-16/h4-8,12,25H,9-11H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: OFYGZCBTHMDFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-ylformamido)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(pyridin-3-ylformamido)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-(2-{[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820787
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0061572
• LogD (pH = 7.4): 2.0111935
• Log P: 2.0112584
• Molar Refractivity: 106.3103 cm^3
• Polarizability: 40.923042 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.93
• LOG S: -3.5
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6