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

• ChemBase ID: 702123
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)NC(C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)C(NC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC)C
• InChI: InChI=1S/C19H27N3O3/c1-6-16-12(4)15-9-11(3)8-14(17(15)22-16)10-20-19(24)21-13(5)18(23)25-7-2/h8-9,13,22H,6-7,10H2,1-5H3,(H2,20,21,24)
• InChIKey: CDKNELVMDYVSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976717
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.2051294
• LogD (pH = 7.4): 3.2051294
• Log P: 3.2051294
• Molar Refractivity: 98.4874 cm^3
• Polarizability: 38.654064 Å^3
• Polar Surface Area: 83.22 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: 3.58
• LOG S: -4.78
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 7