2-(4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxymethyl)pyridine

• ChemBase ID: 188383
• Molecular Formular: C24H22BrN3O2
• Molecular Mass: 464.35438
• Monoisotopic Mass: 463.08953896
• SMILES: c12[nH]c3c(c1CCNC2c1c(OCc2ncccc2)ccc(c1)Br)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1cc(Br)ccc1OCc1ccccn1
• InChI: InChI=1S/C24H22BrN3O2/c1-29-17-6-7-21-19(13-17)18-9-11-27-23(24(18)28-21)20-12-15(25)5-8-22(20)30-14-16-4-2-3-10-26-16/h2-8,10,12-13,23,27-28H,9,11,14H2,1H3
• InChIKey: PUORPTODGSKYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxymethyl)pyridine
• IUPAC Traditional name: 2-(4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxymethyl)pyridine

Database IDs

• PubChem SID: 164244293
• PubChem CID: 3823052

CALCULATED PROPERTIES

• Acid pKa: 16.553173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.26478
• LogD (pH = 7.4): 3.955615
• Log P: 4.416169
• Molar Refractivity: 120.3451 cm^3
• Polarizability: 47.73891 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds