2-(4-chloro-1H-indol-1-yl)-N-(1H-indol-4-yl)acetamide

• ChemBase ID: 225383
• Molecular Formular: C18H14ClN3O
• Molecular Mass: 323.77626
• Monoisotopic Mass: 323.08253976
• SMILES: n1(c2c(cc1)c(Cl)ccc2)CC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Cn1ccc2c1cccc2Cl)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H14ClN3O/c19-14-3-1-6-17-12(14)8-10-22(17)11-18(23)21-16-5-2-4-15-13(16)7-9-20-15/h1-10,20H,11H2,(H,21,23)
• InChIKey: JQEPGZMMQOGKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-indol-1-yl)-N-(1H-indol-4-yl)acetamide
• IUPAC Traditional name: 2-(4-chloroindol-1-yl)-N-(1H-indol-4-yl)acetamide

Database IDs

• PubChem SID: 164281293
• PubChem CID: 56763588

CALCULATED PROPERTIES

• Acid pKa: 12.550187
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.9107757
• LogD (pH = 7.4): 3.9107728
• Log P: 3.9107757
• Molar Refractivity: 92.2944 cm^3
• Polarizability: 37.116222 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds