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

• ChemBase ID: 391674
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC(c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C22H23FN2O3/c1-12-4-5-13(2)22-21(12)17(14(3)24-22)10-19(26)25-18(11-20(27)28)15-6-8-16(23)9-7-15/h4-9,18,24H,10-11H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: IPSDJVOFKFHRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.355039
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8216176
• LogD (pH = 7.4): 1.0725834
• Log P: 3.9948318
• Molar Refractivity: 105.6863 cm^3
• Polarizability: 40.984676 Å^3
• Polar Surface Area: 82.19 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: 3.54
• LOG S: -5.01
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6