2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole

• ChemBase ID: 200753
• Molecular Formular: C28H26N4O3S
• Molecular Mass: 498.59604
• Monoisotopic Mass: 498.17256171
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)CSc1oc(nn1)c1ccccc1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1CSc1nnc(o1)c1ccccc1)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C28H26N4O3S/c1-33-20-9-10-23-22(15-20)21-12-13-29-25(26(21)30-23)18-8-11-24(34-2)19(14-18)16-36-28-32-31-27(35-28)17-6-4-3-5-7-17/h3-11,14-15,25,29-30H,12-13,16H2,1-2H3
• InChIKey: XBBYHSNKDURWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole

Database IDs

• PubChem SID: 164256663
• PubChem CID: 3800091

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3435793
• LogD (pH = 7.4): 4.0630813
• Log P: 4.998516
• Molar Refractivity: 153.71 cm^3
• Polarizability: 56.31992 Å^3
• Polar Surface Area: 85.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds