2-{1-[(4-chlorophenyl)methyl]-1H-indol-3-yl}-2-oxo-N-(pyridin-4-yl)acetamide

• ChemBase ID: 795857
• Molecular Formular: C22H16ClN3O2
• Molecular Mass: 389.83434
• Monoisotopic Mass: 389.09310445
• SMILES: C(=O)(C(=O)Nc1ccncc1)c1cn(c2c1cccc2)Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1ccncc1
• InChI: InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)
• InChIKey: SOLIIYNRSAWTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chlorophenyl)methyl]-1H-indol-3-yl}-2-oxo-N-(pyridin-4-yl)acetamide
• IUPAC Traditional name: indibulin
• Synonyms: 2-(1-(4-Chlorobenzyl)-1H-indol-3-yl)-2-oxo-N-(pyridin-4-yl)acetaMide

Database IDs

• CAS Number: 204205-90-3

CALCULATED PROPERTIES

• Acid pKa: 11.219855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0947175
• LogD (pH = 7.4): 4.3530006
• Log P: 4.3580728
• Molar Refractivity: 109.7767 cm^3
• Polarizability: 42.37579 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%