N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase ID: 340443
• Molecular Formular: C25H22FN3O2
• Molecular Mass: 415.4594832
• Monoisotopic Mass: 415.16960518
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCC1Oc2c(cc(cc2c2cnccc2)F)C1)C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C25H22FN3O2/c1-14-15(2)29-23-20(14)6-3-7-21(23)25(30)28-13-19-10-17-9-18(26)11-22(24(17)31-19)16-5-4-8-27-12-16/h3-9,11-12,19,29H,10,13H2,1-2H3,(H,28,30)
• InChIKey: XLCUCZPVSTTYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide
• Synonyms: N-{[5-fluoro-7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1337733
• LogD (pH = 7.4): 4.1747127
• Log P: 4.1752667
• Molar Refractivity: 118.0382 cm^3
• Polarizability: 46.66995 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.75
• LOG S: -7.99
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4