2-[(1R)-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]benzoic acid hydrochloride

• ChemBase ID: 201810
• Molecular Formular: C24H21ClN2O2
• Molecular Mass: 404.88874
• Monoisotopic Mass: 404.1291556
• SMILES: c12[C@@](c3c(C(=O)O)cccc3)(NCCc2c2c([nH]1)cccc2)c1ccccc1.Cl
• Canonical SMILES: OC(=O)c1ccccc1[C@]1(NCCc2c1[nH]c1c2cccc1)c1ccccc1.Cl
• InChI: InChI=1S/C24H20N2O2.ClH/c27-23(28)19-11-4-6-12-20(19)24(16-8-2-1-3-9-16)22-18(14-15-25-24)17-10-5-7-13-21(17)26-22;/h1-13,25-26H,14-15H2,(H,27,28);1H/t24-;/m1./s1
• InChIKey: ITQJLDXFLNWBAH-GJFSDDNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]benzoic acid hydrochloride
• IUPAC Traditional name: 2-[(1R)-1-phenyl-2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]benzoic acid hydrochloride

Database IDs

• PubChem SID: 164257720
• PubChem CID: 52993900

CALCULATED PROPERTIES

• Acid pKa: 3.336267
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.213253
• LogD (pH = 7.4): 2.0983152
• Log P: 2.211135
• Molar Refractivity: 111.2734 cm^3
• Polarizability: 43.330288 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Chane-Ring Isomerism
• Classification: Derivatives & analogs of Natural Compounds