1-cyclopropanecarbonyl-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 359028
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N1(C(=O)C2CC2)C(C(=O)Nc2ccc(c3[nH]c4c(c3)cccc4)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2)C1CC1
• InChI: InChI=1S/C23H23N3O2/c27-22(21-6-3-13-26(21)23(28)16-7-8-16)24-18-11-9-15(10-12-18)20-14-17-4-1-2-5-19(17)25-20/h1-2,4-5,9-12,14,16,21,25H,3,6-8,13H2,(H,24,27)
• InChIKey: YQNSQSKWZDBJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-[4-(1H-indol-2-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.261612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3928874
• LogD (pH = 7.4): 3.3928869
• Log P: 3.3928874
• Molar Refractivity: 109.4069 cm^3
• Polarizability: 44.039597 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.34
• LOG S: -5.91
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4