3-(1H-indol-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide

• ChemBase ID: 326052
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c21-17(18-9-12-24(22,23)20-10-3-4-11-20)8-7-14-13-19-16-6-2-1-5-15(14)16/h1-2,5-6,13,19H,3-4,7-12H2,(H,18,21)
• InChIKey: GMVSFDJVDHEBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• Synonyms: 3-(1H-indol-3-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8696225
• LogD (pH = 7.4): 0.8696226
• Log P: 0.8696226
• Molar Refractivity: 93.3281 cm^3
• Polarizability: 37.88988 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 6