3-(3-acetyl-1H-indol-1-yl)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 223436
• Molecular Formular: C23H22ClN3O2
• Molecular Mass: 407.89268
• Monoisotopic Mass: 407.14005464
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C23H22ClN3O2/c1-15(28)20-14-27(22-5-3-2-4-18(20)22)11-9-23(29)25-10-8-16-13-26-21-7-6-17(24)12-19(16)21/h2-7,12-14,26H,8-11H2,1H3,(H,25,29)
• InChIKey: JCVYTKBDSZSULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetyl-1H-indol-1-yl)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(3-acetylindol-1-yl)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164279346
• PubChem CID: 49652225

CALCULATED PROPERTIES

• Acid pKa: 15.056542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.701002
• LogD (pH = 7.4): 3.701002
• Log P: 3.701002
• Molar Refractivity: 115.2058 cm^3
• Polarizability: 46.368435 Å^3
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds