1,7-dimethyl-2-(thiomorpholine-4-carbonyl)-1H-indole

• ChemBase ID: 581491
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCSCC1
• InChI: InChI=1S/C15H18N2OS/c1-11-4-3-5-12-10-13(16(2)14(11)12)15(18)17-6-8-19-9-7-17/h3-5,10H,6-9H2,1-2H3
• InChIKey: LYTVXXOMOLCFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-2-(thiomorpholine-4-carbonyl)-1H-indole
• IUPAC Traditional name: 1,7-dimethyl-2-(thiomorpholine-4-carbonyl)indole
• Synonyms: 1,7-dimethyl-2-(4-thiomorpholinylcarbonyl)-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 1.19
• LOG S: -2.22
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 1

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.3882575
• LogD (pH = 7.4): 2.3882575
• Log P: 2.3882575
• Molar Refractivity: 81.1918 cm^3
• Polarizability: 31.608072 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1