3-[3-({[1-(thiophen-2-yl)propyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 407381
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: n1(cc(c2c1cccc2)CNC(c1sccc1)CC)CCC(=O)N
• Canonical SMILES: CCC(c1cccs1)NCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C19H23N3OS/c1-2-16(18-8-5-11-24-18)21-12-14-13-22(10-9-19(20)23)17-7-4-3-6-15(14)17/h3-8,11,13,16,21H,2,9-10,12H2,1H3,(H2,20,23)
• InChIKey: PWXDWDAHWTVGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(thiophen-2-yl)propyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[1-(thiophen-2-yl)propyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[1-(2-thienyl)propyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35333
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2527591
• LogD (pH = 7.4): 1.637307
• Log P: 3.338538
• Molar Refractivity: 98.3407 cm^3
• Polarizability: 39.41275 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.51
• LOG S: -3.83
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 8