N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-indole-6-carboxamide

• ChemBase ID: 540698
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: n1c(scc1CCNC(=O)c1cc2[nH]ccc2cc1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H19N3OS/c1-11(2)17-20-14(10-22-17)6-8-19-16(21)13-4-3-12-5-7-18-15(12)9-13/h3-5,7,9-11,18H,6,8H2,1-2H3,(H,19,21)
• InChIKey: DMYIROCOWWXZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1H-indole-6-carboxamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.733529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2134764
• LogD (pH = 7.4): 3.2146466
• Log P: 3.2146616
• Molar Refractivity: 88.7599 cm^3
• Polarizability: 34.856907 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.56
• LOG S: -3.67
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5