1-[4-methoxy-3-(2-methylphenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 205382
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COc1c(C)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1COc1ccccc1C)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C27H26N2O4/c1-16-7-3-6-10-23(16)33-15-18-13-17(11-12-24(18)32-2)25-26-20(14-22(29-25)27(30)31)19-8-4-5-9-21(19)28-26/h3-13,22,25,28-29H,14-15H2,1-2H3,(H,30,31)
• InChIKey: RRHIZLCOQXUPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methoxy-3-(2-methylphenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-[4-methoxy-3-(2-methylphenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164261292
• PubChem CID: 3835259

CALCULATED PROPERTIES

• Acid pKa: 1.4341561
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5192633
• LogD (pH = 7.4): 2.470319
• Log P: 2.5196536
• Molar Refractivity: 126.2725 cm^3
• Polarizability: 50.19294 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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