2,3-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-7-carboxamide

• ChemBase ID: 610979
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1nc(sc1)N1CCCC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N4OS/c1-12-13(2)21-17-15(12)6-5-7-16(17)18(24)20-10-14-11-25-19(22-14)23-8-3-4-9-23/h5-7,11,21H,3-4,8-10H2,1-2H3,(H,20,24)
• InChIKey: XVQWDVPTXDFFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-7-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-7-carboxamide
• Synonyms: 2,3-dimethyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5217576
• LogD (pH = 7.4): 3.5221312
• Log P: 3.522136
• Molar Refractivity: 102.0522 cm^3
• Polarizability: 38.86658 Å^3
• Polar Surface Area: 61.02 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: 2.32
• LOG S: -3.76
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4