N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 816492
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1c2c(CC1)cccc2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c25-18-6-3-5-17(13-18)24-14-16(12-20(24)26)21(27)22-9-11-23-10-8-15-4-1-2-7-19(15)23/h1-7,13,16,25H,8-12,14H2,(H,22,27)
• InChIKey: ANMMKPLSYDVBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.211155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7360786
• LogD (pH = 7.4): 1.7367891
• Log P: 1.7434986
• Molar Refractivity: 103.5451 cm^3
• Polarizability: 39.114468 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.85
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5