6-chloro-1-methyl-N-[3-(methylsulfanyl)propyl]-1H-indole-2-carboxamide

• ChemBase ID: 757055
• Molecular Formular: C14H17ClN2OS
• Molecular Mass: 296.81558
• Monoisotopic Mass: 296.07501185
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cc2c(n1C)cc(cc2)Cl
• InChI: InChI=1S/C14H17ClN2OS/c1-17-12-9-11(15)5-4-10(12)8-13(17)14(18)16-6-3-7-19-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)
• InChIKey: IXHOUEVAJPNMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-N-[3-(methylsulfanyl)propyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 6-chloro-1-methyl-N-[3-(methylsulfanyl)propyl]indole-2-carboxamide
• Synonyms: 6-chloro-1-methyl-N-[3-(methylthio)propyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.913038
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9022822
• LogD (pH = 7.4): 2.9022825
• Log P: 2.9022825
• Molar Refractivity: 82.5359 cm^3
• Polarizability: 32.41997 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.53
• LOG S: -3.52
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 5