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

• ChemBase ID: 187923
• Molecular Formular: C25H25N3O2S
• Molecular Mass: 431.5499
• Monoisotopic Mass: 431.16674806
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)CSc1ncccc1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1CSc1ccccn1)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C25H25N3O2S/c1-29-18-7-8-21-20(14-18)19-10-12-27-24(25(19)28-21)16-6-9-22(30-2)17(13-16)15-31-23-5-3-4-11-26-23/h3-9,11,13-14,24,27-28H,10,12,15H2,1-2H3
• InChIKey: PIAKGGWHCINPNY-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}pyridine
• IUPAC Traditional name: 2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}pyridine

Database IDs

• PubChem SID: 164243833
• PubChem CID: 3724849

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0266201
• LogD (pH = 7.4): 3.7492857
• Log P: 4.684841
• Molar Refractivity: 126.3661 cm^3
• Polarizability: 50.029835 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds