N-[3-(1H-indol-2-yl)phenyl]-1-propanoylpyrrolidine-2-carboxamide

• ChemBase ID: 630560
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-2-21(26)25-12-6-11-20(25)22(27)23-17-9-5-8-15(13-17)19-14-16-7-3-4-10-18(16)24-19/h3-5,7-10,13-14,20,24H,2,6,11-12H2,1H3,(H,23,27)
• InChIKey: SOEMPMRKTPVYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-propanoylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-propanoylpyrrolidine-2-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-propionylprolinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.6346 cm^3
• Polarizability: 42.93473 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.168519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.313627
• LogD (pH = 7.4): 3.3136263
• Log P: 3.313627

供应商提供(Chembridge)

• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 3.51
• LOG S: -5.59