7-fluoro-3-methyl-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase ID: 859385
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCCCC3)CCC2)[nH]c2c(c1C)cccc2F
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1[nH]c2c(c1C)cccc2F)N1CCCCC1
• InChI: InChI=1S/C20H24FN3O2/c1-13-14-7-5-8-15(21)18(14)22-17(13)20(26)24-12-6-9-16(24)19(25)23-10-3-2-4-11-23/h5,7-8,16,22H,2-4,6,9-12H2,1H3/t16-/m0/s1
• InChIKey: PIPZMJCHLSZGRI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 7-fluoro-3-methyl-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-indole
• Synonyms: 7-fluoro-3-methyl-2-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-1H-indole (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.814191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5326371
• LogD (pH = 7.4): 2.5326228
• Log P: 2.5326374
• Molar Refractivity: 98.2799 cm^3
• Polarizability: 37.966324 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.02
• LOG S: -2.68
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2