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

• ChemBase ID: 188286
• Molecular Formular: C26H24N4OS
• Molecular Mass: 440.55996
• Monoisotopic Mass: 440.16708241
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)CSc1nc2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1CSc1[nH]c2c(n1)cccc2)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C26H24N4OS/c1-31-23-11-10-16(14-17(23)15-32-26-29-21-8-4-5-9-22(21)30-26)24-25-19(12-13-27-24)18-6-2-3-7-20(18)28-25/h2-11,14,24,27-28H,12-13,15H2,1H3,(H,29,30)
• InChIKey: IYYGDDRCJUCTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244196
• PubChem CID: 3646403

CALCULATED PROPERTIES

• Acid pKa: 10.43738
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7765803
• LogD (pH = 7.4): 4.519743
• Log P: 5.436236
• Molar Refractivity: 130.1301 cm^3
• Polarizability: 52.80637 Å^3
• Polar Surface Area: 65.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds