N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-methoxy-1H-indole-2-carboxamide

• ChemBase ID: 586896
• Molecular Formular: C15H18FN3O2
• Molecular Mass: 291.3207232
• Monoisotopic Mass: 291.13830505
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C15H18FN3O2/c1-21-12-2-3-13-9(4-12)5-14(19-13)15(20)18-8-11-6-10(16)7-17-11/h2-5,10-11,17,19H,6-8H2,1H3,(H,18,20)/t10-,11-/m0/s1
• InChIKey: CPIOKJBTTIUPSN-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-methoxy-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-methoxy-1H-indole-2-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-methoxy-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.69619
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2500858
• LogD (pH = 7.4): -0.7303137
• Log P: 0.7532093
• Molar Refractivity: 77.0217 cm^3
• Polarizability: 30.580568 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.6
• LOG S: -2.69
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4