methyl (2S)-2-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}amino)propanoate

• ChemBase ID: 376384
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)N[C@H](C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC)C
• InChI: InChI=1S/C18H25N3O3/c1-6-15-11(3)14-8-10(2)7-13(16(14)21-15)9-19-18(23)20-12(4)17(22)24-5/h7-8,12,21H,6,9H2,1-5H3,(H2,19,20,23)/t12-/m0/s1
• InChIKey: KCDHNXUMDXIRFO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}amino)propanoate
• IUPAC Traditional name: methyl (2S)-2-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}amino)propanoate
• Synonyms: methyl (2S)-2-[({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}carbonyl)amino]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.94379
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.8483214
• LogD (pH = 7.4): 2.8483214
• Log P: 2.8483214
• Molar Refractivity: 93.7388 cm^3
• Polarizability: 36.812096 Å^3
• Polar Surface Area: 83.22 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: 3.04
• LOG S: -4.21
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6