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

• ChemBase ID: 225742
• Molecular Formular: C19H16ClN3O
• Molecular Mass: 337.80284
• Monoisotopic Mass: 337.09818983
• SMILES: n1(c2c(cc1)c(Cl)ccc2)CC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Cn1ccc2c1cccc2Cl)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C19H16ClN3O/c1-22-10-8-14-16(5-3-6-17(14)22)21-19(24)12-23-11-9-13-15(20)4-2-7-18(13)23/h2-11H,12H2,1H3,(H,21,24)
• InChIKey: HEIHJEXAXFZUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281652
• PubChem CID: 71753516

CALCULATED PROPERTIES

• Acid pKa: 12.547048
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.134452
• LogD (pH = 7.4): 4.134449
• Log P: 4.134452
• Molar Refractivity: 97.1911 cm^3
• Polarizability: 38.87879 Å^3
• Polar Surface Area: 38.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds