5-{1-[(3-chloro-1H-indol-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 625219
• Molecular Formular: C18H18ClN3OS
• Molecular Mass: 359.87302
• Monoisotopic Mass: 359.08591089
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C18H18ClN3OS/c19-17-11-4-1-2-5-12(11)21-13(17)10-22-9-3-6-14(22)15-7-8-16(24-15)18(20)23/h1-2,4-5,7-8,14,21H,3,6,9-10H2,(H2,20,23)
• InChIKey: MNGKRAMTTUNOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3-chloro-1H-indol-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(3-chloro-1H-indol-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[(3-chloro-1H-indol-2-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.417701
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0250618
• LogD (pH = 7.4): 3.4494853
• Log P: 3.623449
• Molar Refractivity: 97.9457 cm^3
• Polarizability: 38.51254 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.62
• LOG S: -4.92
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4