1-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-1H-indole-6-carboxamide

• ChemBase ID: 775814
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: c12n(ccc2ccc(C(=O)NC(Cc2cscc2)C)c1)C
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)n(C)cc2)Cc1cscc1
• InChI: InChI=1S/C17H18N2OS/c1-12(9-13-6-8-21-11-13)18-17(20)15-4-3-14-5-7-19(2)16(14)10-15/h3-8,10-12H,9H2,1-2H3,(H,18,20)
• InChIKey: PQTUYEIBAVLJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-1H-indole-6-carboxamide
• IUPAC Traditional name: 1-methyl-N-[1-(thiophen-3-yl)propan-2-yl]indole-6-carboxamide
• Synonyms: 1-methyl-N-[1-methyl-2-(3-thienyl)ethyl]-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07454
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5801513
• LogD (pH = 7.4): 3.5801516
• Log P: 3.5801516
• Molar Refractivity: 86.9085 cm^3
• Polarizability: 33.901028 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.22
• LOG S: -4.13
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 4