[(2,3-dimethyl-1H-indol-5-yl)methyl][1-(methylsulfanyl)propan-2-yl]amine

• ChemBase ID: 392403
• Molecular Formular: C15H22N2S
• Molecular Mass: 262.41358
• Monoisotopic Mass: 262.15036971
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(CSC)C)C)C
• Canonical SMILES: CSCC(NCc1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C15H22N2S/c1-10(9-18-4)16-8-13-5-6-15-14(7-13)11(2)12(3)17-15/h5-7,10,16-17H,8-9H2,1-4H3
• InChIKey: UDCRNHAELDETHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethyl-1H-indol-5-yl)methyl][1-(methylsulfanyl)propan-2-yl]amine
• IUPAC Traditional name: [(2,3-dimethyl-1H-indol-5-yl)methyl][1-(methylsulfanyl)propan-2-yl]amine
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(methylthio)-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.550924
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.38372684
• LogD (pH = 7.4): 1.5011495
• Log P: 3.5522835
• Molar Refractivity: 82.1281 cm^3
• Polarizability: 32.94684 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.55
• LOG S: -3.77
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 4