N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase ID: 499315
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CC1CN(C(C)C)CCO1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-5-19-15(4)18-10-16(6-7-20(18)23-19)12-22-21(25)11-17-13-24(14(2)3)8-9-26-17/h6-7,10,14,17,23H,5,8-9,11-13H2,1-4H3,(H,22,25)
• InChIKey: CELBVDPWACPLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(4-isopropylmorpholin-2-yl)acetamide
• Synonyms: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(4-isopropylmorpholin-2-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -4.06
• Polar Surface Area: 57.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.965661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9220895
• LogD (pH = 7.4): 2.5915701
• Log P: 2.9952888
• Molar Refractivity: 105.8171 cm^3
• Polarizability: 42.026802 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6