(2S)-N-[2-(4-fluorophenyl)ethyl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

• ChemBase ID: 212272
• Molecular Formular: C24H23FN4O2
• Molecular Mass: 418.4634232
• Monoisotopic Mass: 418.18050422
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCCc1ccc(F)cc1)C)c2)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C24H23FN4O2/c1-14-22-19(18-5-3-4-6-20(18)29-22)13-21(27-14)24(31)28-15(2)23(30)26-12-11-16-7-9-17(25)10-8-16/h3-10,13,15,29H,11-12H2,1-2H3,(H,26,30)(H,28,31)/t15-/m0/s1
• InChIKey: NDOJYABZLVZIHU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-fluorophenyl)ethyl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-N-[2-(4-fluorophenyl)ethyl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

Database IDs

• PubChem SID: 164268182
• PubChem CID: 7094804

CALCULATED PROPERTIES

• Acid pKa: 12.905297
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0839891
• LogD (pH = 7.4): 3.0840652
• Log P: 3.0840673
• Molar Refractivity: 116.3913 cm^3
• Polarizability: 46.408504 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds