5-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]pentanoic acid

• ChemBase ID: 755436
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCCCC(=O)O
• InChI: InChI=1S/C18H24N2O3/c1-11-7-8-12(2)18-17(11)14(13(3)20-18)10-15(21)19-9-5-4-6-16(22)23/h7-8,20H,4-6,9-10H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: MREKNHHVSDQZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]pentanoic acid
• IUPAC Traditional name: 5-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]pentanoic acid
• Synonyms: 5-{[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino}pentanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.600666
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8512305
• LogD (pH = 7.4): 0.075236686
• Log P: 2.8011196
• Molar Refractivity: 90.5431 cm^3
• Polarizability: 35.42411 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.17
• LOG S: -3.36
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7