1-[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 187059
• Molecular Formular: C24H20BrN3O3
• Molecular Mass: 478.3379
• Monoisotopic Mass: 477.06880352
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(OCc2ncccc2)ccc(c1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)OCc1ccccn1
• InChI: InChI=1S/C24H20BrN3O3/c25-14-8-9-21(31-13-15-5-3-4-10-26-15)18(11-14)23-22-17(12-20(28-23)24(29)30)16-6-1-2-7-19(16)27-22/h1-11,20,23,27-28H,12-13H2,(H,29,30)
• InChIKey: CGBMNTFDANGFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164242969
• PubChem CID: 3750850

CALCULATED PROPERTIES

• Acid pKa: 0.90564495
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7870386
• LogD (pH = 7.4): 1.6421897
• Log P: 1.7871721
• Molar Refractivity: 119.7118 cm^3
• Polarizability: 47.67873 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds