N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]propanamide

• ChemBase ID: 689713
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCc2cc3c(c([nH]c3cc2)C)C)C)CC1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)C)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H27N3O3S/c1-13-14(2)21-18-5-4-15(10-17(13)18)11-20-19(23)6-8-22(3)16-7-9-26(24,25)12-16/h4-5,10,16,21H,6-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: UZURSDAWMYPMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.545305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9375999
• LogD (pH = 7.4): 0.47184095
• Log P: 0.6382004
• Molar Refractivity: 103.932 cm^3
• Polarizability: 41.802277 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.49
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 6