3,5-dimethyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 620878
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c1-12-5-6-15-14(11-12)13(2)16(19-15)17(21)18-7-10-24(22,23)20-8-3-4-9-20/h5-6,11,19H,3-4,7-10H2,1-2H3,(H,18,21)
• InChIKey: SPZHOLVLTBNEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-indole-2-carboxamide
• Synonyms: 3,5-dimethyl-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.52985 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.786064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3917323
• LogD (pH = 7.4): 1.3917322
• Log P: 1.3917325
• Molar Refractivity: 94.6356 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 3.09
• LOG S: -4.39