5-hydroxy-1,2-dimethyl-N-[3-(methylsulfanyl)propyl]-1H-indole-3-carboxamide

• ChemBase ID: 496805
• Molecular Formular: C15H20N2O2S
• Molecular Mass: 292.3965
• Monoisotopic Mass: 292.12454889
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCCCSC
• Canonical SMILES: Cc1c(C(=O)NCCCSC)c2c(n1C)ccc(c2)O
• InChI: InChI=1S/C15H20N2O2S/c1-10-14(15(19)16-7-4-8-20-3)12-9-11(18)5-6-13(12)17(10)2/h5-6,9,18H,4,7-8H2,1-3H3,(H,16,19)
• InChIKey: JRUFPAOQHLHVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2-dimethyl-N-[3-(methylsulfanyl)propyl]-1H-indole-3-carboxamide
• IUPAC Traditional name: 5-hydroxy-1,2-dimethyl-N-[3-(methylsulfanyl)propyl]indole-3-carboxamide
• Synonyms: 5-hydroxy-1,2-dimethyl-N-[3-(methylthio)propyl]-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499705
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2741892
• LogD (pH = 7.4): 2.2708158
• Log P: 2.2742326
• Molar Refractivity: 84.9842 cm^3
• Polarizability: 32.923336 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.03
• LOG S: -2.49
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5