1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 187672
• Molecular Formular: C31H33FN4O4
• Molecular Mass: 544.6165232
• Monoisotopic Mass: 544.24858378
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CC(NC2c1cc(CN2CCN(c3c(F)cccc3)CC2)c(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1ccccc1F)C1NC(Cc2c1[nH]c1c2cc(cc1)OC)C(=O)O
• InChI: InChI=1S/C31H33FN4O4/c1-39-21-8-9-25-22(16-21)23-17-26(31(37)38)34-29(30(23)33-25)19-7-10-28(40-2)20(15-19)18-35-11-13-36(14-12-35)27-6-4-3-5-24(27)32/h3-10,15-16,26,29,33-34H,11-14,17-18H2,1-2H3,(H,37,38)
• InChIKey: GFTRKORPQBYKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-6-methoxy-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)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164243582
• PubChem CID: 5134181

CALCULATED PROPERTIES

• Acid pKa: 1.3586063
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.91381776
• LogD (pH = 7.4): 1.9859877
• Log P: 1.9209077
• Molar Refractivity: 151.9264 cm^3
• Polarizability: 59.209038 Å^3
• Polar Surface Area: 90.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds