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

• ChemBase ID: 192814
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(ccc(c1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H20N2O2/c1-11-7-8-12(2)14(9-11)18-19-15(10-17(22-18)20(23)24)13-5-3-4-6-16(13)21-19/h3-9,17-18,21-22H,10H2,1-2H3,(H,23,24)
• InChIKey: GINHWNMIJHCFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248724
• PubChem CID: 3591673

CALCULATED PROPERTIES

• Acid pKa: 2.0992217
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6311488
• LogD (pH = 7.4): 1.6019999
• Log P: 1.6311035
• Molar Refractivity: 93.7747 cm^3
• Polarizability: 37.34813 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds