2,3-dimethyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-indole-7-carboxamide

• ChemBase ID: 743659
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c2[nH]c(c(c2ccc1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c1-12-13(2)19-16-14(12)6-5-7-15(16)17(21)18-8-11-24(22,23)20-9-3-4-10-20/h5-7,19H,3-4,8-11H2,1-2H3,(H,18,21)
• InChIKey: GZOAQVDFUKGUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-indole-7-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-indole-7-carboxamide
• Synonyms: 2,3-dimethyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.850189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1578711
• LogD (pH = 7.4): 1.1578712
• Log P: 1.1578712
• Molar Refractivity: 94.8666 cm^3
• Polarizability: 37.525482 Å^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: 2.06
• LOG S: -3.51