N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 510409
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: c1(C(=O)NCC2CN(Cc3[nH]c4c(c3)cccc4)CC2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCC1CCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3OS/c23-19(16-6-8-24-13-16)20-10-14-5-7-22(11-14)12-17-9-15-3-1-2-4-18(15)21-17/h1-4,6,8-9,13-14,21H,5,7,10-12H2,(H,20,23)
• InChIKey: UEMRLNVNFSJFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide
• Synonyms: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.74
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 2
• Log P: 2.42

JChem

• Molar Refractivity: 98.2848 cm^3
• Polarizability: 38.46992 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.879254
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.28962508
• LogD (pH = 7.4): 1.444164
• Log P: 2.6556354