(2S)-2-[(1,7-dimethyl-1H-indol-2-yl)formamido]-3-phenylpropanamide

• ChemBase ID: 849507
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)N[C@H](C(=O)N)Cc1ccccc1)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cc2c(n1C)c(C)ccc2)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-13-7-6-10-15-12-17(23(2)18(13)15)20(25)22-16(19(21)24)11-14-8-4-3-5-9-14/h3-10,12,16H,11H2,1-2H3,(H2,21,24)(H,22,25)/t16-/m0/s1
• InChIKey: WDKAYXSAPPWZQL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1,7-dimethyl-1H-indol-2-yl)formamido]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[(1,7-dimethylindol-2-yl)formamido]-3-phenylpropanamide
• Synonyms: N-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.839581
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.699554
• LogD (pH = 7.4): 2.699554
• Log P: 2.699554
• Molar Refractivity: 97.9547 cm^3
• Polarizability: 38.2334 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.6
• LOG S: -3.87
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 5