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

• ChemBase ID: 190359
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(OC(C)C)cc1)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C22H24N2O4/c1-12(2)28-18-9-8-13(10-19(18)27-3)20-21-15(11-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-10,12,17,20,23-24H,11H2,1-3H3,(H,25,26)
• InChIKey: XSQRHECHQUSESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246269
• PubChem CID: 4667611

CALCULATED PROPERTIES

• Acid pKa: 1.467375
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0559533
• LogD (pH = 7.4): 0.99748284
• Log P: 1.0564346
• Molar Refractivity: 105.7861 cm^3
• Polarizability: 42.508385 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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