N-{3-fluoro-4-[2-(propylamino)ethoxy]phenyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase ID: 126732
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: O=C(Nc1ccc(OCCNCCC)c(F)c1)c1c[nH]c2c1C(=O)CCC2
• Canonical SMILES: CCCNCCOc1ccc(cc1F)NC(=O)c1c[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C20H24FN3O3/c1-2-8-22-9-10-27-18-7-6-13(11-15(18)21)24-20(26)14-12-23-16-4-3-5-17(25)19(14)16/h6-7,11-12,22-23H,2-5,8-10H2,1H3,(H,24,26)
• InChIKey: YZHJISPIBWKWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-fluoro-4-[2-(propylamino)ethoxy]phenyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC Traditional name: N-{3-fluoro-4-[2-(propylamino)ethoxy]phenyl}-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• Synonyms: CP-615,003

Database IDs

• CAS Number: 329016-45-7
• PubChem SID: 162221060
• PubChem CID: 9820874
• Wikipedia Title: CP-615,003

CALCULATED PROPERTIES

• Acid pKa: 10.425907
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.47601807
• LogD (pH = 7.4): 0.49357644
• Log P: 2.4015446
• Molar Refractivity: 103.3271 cm^3
• Polarizability: 38.43971 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true