5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide

• ChemBase ID: 524004
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: c1(sc(C2N(Cc3c[nH]c4c3cccc4)CCC2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H23N3OS/c1-22(2)20(24)19-10-9-18(25-19)17-8-5-11-23(17)13-14-12-21-16-7-4-3-6-15(14)16/h3-4,6-7,9-10,12,17,21H,5,8,11,13H2,1-2H3
• InChIKey: BMRKZUBBTKRHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide
• Synonyms: 5-[1-(1H-indol-3-ylmethyl)-2-pyrrolidinyl]-N,N-dimethyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6344989
• LogD (pH = 7.4): 2.3772845
• Log P: 3.5467556
• Molar Refractivity: 103.0568 cm^3
• Polarizability: 40.31897 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -4.0
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4