N-(1H-indol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 817705
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: c1(NC(=O)c2sc(cc2)C2NCCC2)c2c([nH]c1)cccc2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3OS/c21-17(16-8-7-15(22-16)13-6-3-9-18-13)20-14-10-19-12-5-2-1-4-11(12)14/h1-2,4-5,7-8,10,13,18-19H,3,6,9H2,(H,20,21)
• InChIKey: HCWGPZBZUMQZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(1H-indol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-1H-indol-3-yl-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319651
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.07990282
• LogD (pH = 7.4): 1.2661575
• Log P: 3.2331269
• Molar Refractivity: 89.8112 cm^3
• Polarizability: 34.979603 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.27
• LOG S: -3.41
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3