N-hydroxy-4-({2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzamide

• ChemBase ID: 312940
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1c(ccc(c1)Cn1c2c(c3c1cccc3)CN(CC2)C)C(=O)NO
• Canonical SMILES: ONC(=O)c1ccc(cc1)Cn1c2ccccc2c2c1CCN(C2)C
• InChI: InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
• InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-4-({2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzamide
• IUPAC Traditional name: N-hydroxy-4-({2-methyl-1H,3H,4H-pyrido[4,3-b]indol-5-yl}methyl)benzamide
• Synonyms: Tubastatin A

Database IDs

• CAS Number: 1252003-15-8

CALCULATED PROPERTIES

• Acid pKa: 9.802132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58047235
• LogD (pH = 7.4): 2.2025433
• Log P: 2.5402005
• Molar Refractivity: 99.337 cm^3
• Polarizability: 38.427925 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: HDAC

Product Information

• Salt Data: Free Base