2-hydroxy-4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pentanamide

• ChemBase ID: 431714
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C(CC(C)C)O)C
• Canonical SMILES: CC(CC(C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)O)C
• InChI: InChI=1S/C18H26N2O2/c1-10(2)6-16(21)18(22)19-9-14-7-11(3)8-15-12(4)13(5)20-17(14)15/h7-8,10,16,20-21H,6,9H2,1-5H3,(H,19,22)
• InChIKey: LQCRBISXCDSDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pentanamide
• IUPAC Traditional name: 2-hydroxy-4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pentanamide
• Synonyms: 2-hydroxy-4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158774
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.2486534
• LogD (pH = 7.4): 3.2486525
• Log P: 3.2486534
• Molar Refractivity: 90.1635 cm^3
• Polarizability: 35.550552 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.61
• LOG S: -4.49
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5