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

• ChemBase ID: 713544
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC1)C
• InChI: InChI=1S/C17H22N2O/c1-4-15-11(3)14-8-10(2)7-13(16(14)19-15)9-18-17(20)12-5-6-12/h7-8,12,19H,4-6,9H2,1-3H3,(H,18,20)
• InChIKey: IKFJNTIONFKAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.018385
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.5453455
• LogD (pH = 7.4): 3.5453455
• Log P: 3.5453455
• Molar Refractivity: 82.217 cm^3
• Polarizability: 32.37922 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 2.94
• LOG S: -3.68
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4