methyl 2,3-dimethoxy-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}benzoate hydrochloride

• ChemBase ID: 186308
• Molecular Formular: C21H23ClN2O4
• Molecular Mass: 402.87132
• Monoisotopic Mass: 402.13463491
• SMILES: c12[nH]c3c(c1CCNC2c1c(c(c(cc1)OC)OC)C(=O)OC)cccc3.Cl
• Canonical SMILES: COC(=O)c1c(OC)c(OC)ccc1C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C21H22N2O4.ClH/c1-25-16-9-8-14(17(20(16)26-2)21(24)27-3)18-19-13(10-11-22-18)12-6-4-5-7-15(12)23-19;/h4-9,18,22-23H,10-11H2,1-3H3;1H
• InChIKey: BTWWKCVIYSNGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dimethoxy-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}benzoate hydrochloride
• IUPAC Traditional name: methyl 2,3-dimethoxy-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}benzoate hydrochloride

Database IDs

• PubChem SID: 164242218
• PubChem CID: 52993458

CALCULATED PROPERTIES

• Acid pKa: 16.279057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.395081
• LogD (pH = 7.4): 2.8617504
• Log P: 3.0626209
• Molar Refractivity: 102.8141 cm^3
• Polarizability: 40.817886 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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