2-[1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 648199
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H18N2O3/c23-19(14-6-5-13-7-9-21-18(13)11-14)22-10-8-15(12-22)16-3-1-2-4-17(16)20(24)25/h1-7,9,11,15,21H,8,10,12H2,(H,24,25)
• InChIKey: VNRJTMXLMLKGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-[1-(1H-indol-6-ylcarbonyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8783972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3056293
• LogD (pH = 7.4): -0.2924628
• Log P: 2.9321575
• Molar Refractivity: 95.3801 cm^3
• Polarizability: 36.91733 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.41
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3