1-(4-fluorophenyl)-2-(thiophene-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 393769
• Molecular Formular: C22H17FN2OS
• Molecular Mass: 376.4465832
• Monoisotopic Mass: 376.10456239
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cscc1)C2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cscc1
• InChI: InChI=1S/C22H17FN2OS/c23-16-7-5-14(6-8-16)21-20-18(17-3-1-2-4-19(17)24-20)9-11-25(21)22(26)15-10-12-27-13-15/h1-8,10,12-13,21,24H,9,11H2
• InChIKey: GGFWPAMVEUCSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(thiophene-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(thiophene-3-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-(4-fluorophenyl)-2-(3-thienylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180038
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.761747
• LogD (pH = 7.4): 4.761747
• Log P: 4.761747
• Molar Refractivity: 105.421 cm^3
• Polarizability: 40.6447 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.55
• LOG S: -6.48
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2