N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 653835
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CC(=O)NC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CNC(=O)C1)C
• InChI: InChI=1S/C18H23N3O2/c1-4-15-11(3)14-6-10(2)5-12(17(14)21-15)8-20-18(23)13-7-16(22)19-9-13/h5-6,13,21H,4,7-9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: XOWLOKOKKBUABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424543
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7879378
• LogD (pH = 7.4): 1.7879376
• Log P: 1.7879378
• Molar Refractivity: 90.5179 cm^3
• Polarizability: 35.394264 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 0.75
• LOG S: -2.13
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4