N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 327053
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1c2c(CC1)cccc2)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c25-18-7-5-17(6-8-18)24-14-16(13-20(24)26)21(27)22-10-12-23-11-9-15-3-1-2-4-19(15)23/h1-8,16,25H,9-14H2,(H,22,27)
• InChIKey: VMBKTBVYZNJWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.7361094
• LogD (pH = 7.4): 1.7392076
• Log P: 1.7434986
• Molar Refractivity: 103.5451 cm^3
• Polarizability: 39.11366 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.410062
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.46
• LOG S: -3.11
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2