N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-propanamidopropanamide

• ChemBase ID: 769990
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(NC(=O)CC)C)C
• Canonical SMILES: CCC(=O)NC(C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC)C
• InChI: InChI=1S/C19H27N3O2/c1-6-16-12(4)15-9-11(3)8-14(18(15)22-16)10-20-19(24)13(5)21-17(23)7-2/h8-9,13,22H,6-7,10H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: YYLZPEFXERCGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-propanamidopropanamide
• IUPAC Traditional name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-propanamidopropanamide
• Synonyms: N~1~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N~2~-propionylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1437235
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9295661
• LogD (pH = 7.4): 2.9295654
• Log P: 2.9295661
• Molar Refractivity: 96.7421 cm^3
• Polarizability: 37.970715 Å^3
• Polar Surface Area: 73.99 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: 2.8
• LOG S: -3.99
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6