2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoacetic acid

• ChemBase ID: 123153
• Molecular Formular: C13H11FN2O3
• Molecular Mass: 262.2364432
• Monoisotopic Mass: 262.07537044
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C(=O)C(=O)O)C2
• Canonical SMILES: OC(=O)C(=O)N1Cc2c(CC1)[nH]c1c2cc(F)cc1
• InChI: InChI=1S/C13H11FN2O3/c14-7-1-2-10-8(5-7)9-6-16(12(17)13(18)19)4-3-11(9)15-10/h1-2,5,15H,3-4,6H2,(H,18,19)
• InChIKey: KNOVOTDUGXCNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoacetic acid
• IUPAC Traditional name: {8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}(oxo)acetic acid
• Synonyms: 2-(8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-oxoacetic acid

Database IDs

• PubChem SID: 162217506
• PubChem CID: 38999873

CALCULATED PROPERTIES

• Acid pKa: 2.964468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4379269
• LogD (pH = 7.4): -2.4068937
• Log P: 1.0737832
• Molar Refractivity: 65.2672 cm^3
• Polarizability: 25.436054 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true