methyl (2E)-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoate hydrochloride

• ChemBase ID: 176219
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: Cl.c1ccc2c(c1)[nH]c(c2CCNCc1ccc(cc1)/C=C/C(=O)OC)C
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)CNCCc1c(C)[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C22H24N2O2.ClH/c1-16-19(20-5-3-4-6-21(20)24-16)13-14-23-15-18-9-7-17(8-10-18)11-12-22(25)26-2;/h3-12,23-24H,13-15H2,1-2H3;1H/b12-11+
• InChIKey: SLJZCNYOFBVRSA-CALJPSDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoate hydrochloride
• IUPAC Traditional name: methyl (2E)-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoate hydrochloride
• Synonyms: (2E)-3-[4-[[[2-(2-Methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenoic Acid Methyl Ester, Hydrochloride; Panobinostat Carboxylic Acid Methyl Ester Hydrochloride

Database IDs

• CAS Number: 441741-66-8
• PubChem SID: 164232129
• PubChem CID: 23652684

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.1667597
• LogD (pH = 7.4): 1.8784205
• Log P: 4.38512
• Molar Refractivity: 106.6808 cm^3
• Polarizability: 41.886944 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 17.283382
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - P180505

Intermediate in the preparation of Panobinostat