N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indole-5-carboxamide

• ChemBase ID: 424825
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: n1c(c(sc1)CCNC(=O)c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NCCc1scnc1C
• InChI: InChI=1S/C15H15N3OS/c1-10-14(20-9-18-10)5-7-17-15(19)12-2-3-13-11(8-12)4-6-16-13/h2-4,6,8-9,16H,5,7H2,1H3,(H,17,19)
• InChIKey: HCGCOJNFGSNPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indole-5-carboxamide
• Synonyms: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.94082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0817327
• LogD (pH = 7.4): 2.0820568
• Log P: 2.0820608
• Molar Refractivity: 80.1816 cm^3
• Polarizability: 31.167444 Å^3
• Polar Surface Area: 57.78 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: 1.48
• LOG S: -2.54
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4