1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 187697
• Molecular Formular: C19H19ClN2O2
• Molecular Mass: 342.81936
• Monoisotopic Mass: 342.11350554
• SMILES: c12[nH]c3c(c1CCNC2c1c(Cl)cccc1)cccc3.C(=O)(O)C
• Canonical SMILES: Clc1ccccc1C1NCCc2c1[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C17H15ClN2.C2H4O2/c18-14-7-3-1-6-13(14)16-17-12(9-10-19-16)11-5-2-4-8-15(11)20-17;1-2(3)4/h1-8,16,19-20H,9-10H2;1H3,(H,3,4)
• InChIKey: PDCICKUVCNQEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC Traditional name: 1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

Database IDs

• PubChem SID: 164243607
• PubChem CID: 52993538

CALCULATED PROPERTIES

• Acid pKa: 16.278505
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9138879
• LogD (pH = 7.4): 3.5721188
• Log P: 3.9785311
• Molar Refractivity: 82.6672 cm^3
• Polarizability: 33.27968 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Derivatives & analogs of Natural Compounds