methyl 4-({8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzoate

• ChemBase ID: 112970
• Molecular Formular: C21H21ClN2O2
• Molecular Mass: 368.85664
• Monoisotopic Mass: 368.1291556
• SMILES: c12c(n(c3c1cc(cc3)Cl)Cc1ccc(C(=O)OC)cc1)CCN(C2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1c2ccc(cc2c2c1CCN(C2)C)Cl
• InChI: InChI=1S/C21H21ClN2O2/c1-23-10-9-20-18(13-23)17-11-16(22)7-8-19(17)24(20)12-14-3-5-15(6-4-14)21(25)26-2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: FKPJUKZMKMASRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({8-chloro-2-methyl-1H,3H,4H-pyrido[4,3-b]indol-5-yl}methyl)benzoate
• Synonyms: methyl 4-({8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzoate

Database IDs

• PubChem SID: 162106810
• PubChem CID: 71300220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2007456
• LogD (pH = 7.4): 4.2409835
• Log P: 4.3002634
• Molar Refractivity: 105.3241 cm^3
• Polarizability: 41.25268 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 133 °C

Product Information

• Purity: >97%