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

• ChemBase ID: 186699
• Molecular Formular: C23H20BrN3O
• Molecular Mass: 434.3284
• Monoisotopic Mass: 433.07897428
• SMILES: c12[nH]c3c(c1CCNC2c1c(OCc2ncccc2)ccc(c1)Br)cccc3
• Canonical SMILES: Brc1ccc(c(c1)C1NCCc2c1[nH]c1c2cccc1)OCc1ccccn1
• InChI: InChI=1S/C23H20BrN3O/c24-15-8-9-21(28-14-16-5-3-4-11-25-16)19(13-15)22-23-18(10-12-26-22)17-6-1-2-7-20(17)27-23/h1-9,11,13,22,26-27H,10,12,14H2
• InChIKey: JTWMFCPJMLUFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242609
• PubChem CID: 3608762

CALCULATED PROPERTIES

• Acid pKa: 16.27757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4415352
• LogD (pH = 7.4): 4.1267796
• Log P: 4.5738406
• Molar Refractivity: 113.8819 cm^3
• Polarizability: 45.213634 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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