6-(methylsulfanyl)-2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 428944
• Molecular Formular: C22H24N2OS
• Molecular Mass: 364.50376
• Monoisotopic Mass: 364.1609344
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H24N2OS/c1-13-9-14(2)20-19(10-13)15(3)21(23-20)22(25)24-8-7-16-11-18(26-4)6-5-17(16)12-24/h5-6,9-11,23H,7-8,12H2,1-4H3
• InChIKey: IXLCQWDKIBHQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-(methylsulfanyl)-2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-(methylthio)-2-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049288
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.222844
• LogD (pH = 7.4): 5.222844
• Log P: 5.222844
• Molar Refractivity: 111.6985 cm^3
• Polarizability: 42.97706 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.74
• LOG S: -5.05
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2