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

• ChemBase ID: 190341
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OCCC)OC)C(=O)O
• Canonical SMILES: CCCOc1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C22H24N2O4/c1-3-10-28-18-9-8-13(11-19(18)27-2)20-21-15(12-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-9,11,17,20,23-24H,3,10,12H2,1-2H3,(H,25,26)
• InChIKey: ATSXTPFQAGOKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246251
• PubChem CID: 3811223

CALCULATED PROPERTIES

• Acid pKa: 1.4683787
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1618975
• LogD (pH = 7.4): 1.1036078
• Log P: 1.162377
• Molar Refractivity: 105.8913 cm^3
• Polarizability: 42.50853 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds