(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetamide

• ChemBase ID: 450368
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@@H](c1ccccc1)C(=O)N
• InChI: InChI=1S/C19H19N3O3/c1-22-15-9-8-14(25-2)10-13(15)11-16(22)19(24)21-17(18(20)23)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H2,20,23)(H,21,24)/t17-/m0/s1
• InChIKey: IEPLZQJWRMZRHH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-2-phenylacetamide
• Synonyms: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7398002
• LogD (pH = 7.4): 1.7398002
• Log P: 1.7398002
• Molar Refractivity: 94.6217 cm^3
• Polarizability: 37.127495 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.54
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 5