1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 198707
• Molecular Formular: C28H24N4O4S
• Molecular Mass: 512.57956
• Monoisotopic Mass: 512.15182627
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)CSc1oc(nn1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1CSc1nnc(o1)c1ccccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C28H24N4O4S/c1-35-23-12-11-17(13-18(23)15-37-28-32-31-26(36-28)16-7-3-2-4-8-16)24-25-20(14-22(30-24)27(33)34)19-9-5-6-10-21(19)29-25/h2-13,22,24,29-30H,14-15H2,1H3,(H,33,34)
• InChIKey: VFEUILALMUPRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164254617
• PubChem CID: 3453547

CALCULATED PROPERTIES

• Acid pKa: 1.280152
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3769746
• LogD (pH = 7.4): 2.3302221
• Log P: 2.377363
• Molar Refractivity: 153.0767 cm^3
• Polarizability: 56.213745 Å^3
• Polar Surface Area: 113.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers(1:1)
• Classification: Derivatives & analogs of Natural Compounds