1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 186695
• Molecular Formular: C30H31FN4O3
• Molecular Mass: 514.5905432
• Monoisotopic Mass: 514.23801909
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(CN2CCN(c3c(F)cccc3)CC2)c(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1ccccc1F)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)
• InChIKey: FUHCEERDBRGPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164242605
• PubChem CID: 3978027

CALCULATED PROPERTIES

• Acid pKa: 1.4880735
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0752677
• LogD (pH = 7.4): 2.143146
• Log P: 2.0797968
• Molar Refractivity: 145.4632 cm^3
• Polarizability: 56.69261 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers (3:2)
• Classification: Rare Derivatives of Natural Compounds