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

• ChemBase ID: 187934
• Molecular Formular: C19H18Cl2N2O2
• Molecular Mass: 377.26442
• Monoisotopic Mass: 376.07453319
• SMILES: c12[nH]c3c(c1CCNC2c1c(cc(cc1)Cl)Cl)cccc3.C(=O)(O)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1NCCc2c1[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C17H14Cl2N2.C2H4O2/c18-10-5-6-13(14(19)9-10)16-17-12(7-8-20-16)11-3-1-2-4-15(11)21-17;1-2(3)4/h1-6,9,16,20-21H,7-8H2;1H3,(H,3,4)
• InChIKey: GWBDDQOUIYOIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243844
• PubChem CID: 52993560

CALCULATED PROPERTIES

• Acid pKa: 16.278505
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6298392
• LogD (pH = 7.4): 4.245013
• Log P: 4.582576
• Molar Refractivity: 87.472 cm^3
• Polarizability: 35.099983 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