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

• ChemBase ID: 188178
• Molecular Formular: C20H19BrN2O4
• Molecular Mass: 431.27986
• Monoisotopic Mass: 430.0528191
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)OC)OC)Br)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)Br)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H19BrN2O4/c1-26-16-8-10(7-13(21)19(16)27-2)17-18-12(9-15(23-17)20(24)25)11-5-3-4-6-14(11)22-18/h3-8,15,17,22-23H,9H2,1-2H3,(H,24,25)
• InChIKey: PNZVVNMGDOMIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244088
• PubChem CID: 4203831

CALCULATED PROPERTIES

• Acid pKa: 0.8597788
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0471668
• LogD (pH = 7.4): 0.9717651
• Log P: 1.047951
• Molar Refractivity: 104.2415 cm^3
• Polarizability: 41.56285 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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