1-{4-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 200387
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c1(c(c(n(c1C)CCc1c[nH]c2c1cccc2)C)C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)n(c(c1C(=O)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2O2/c1-12-19(14(3)23)20(15(4)24)13(2)22(12)10-9-16-11-21-18-8-6-5-7-17(16)18/h5-8,11,21H,9-10H2,1-4H3
• InChIKey: UIBVHIQMRIURCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrol-3-yl}ethanone

Database IDs

• PubChem SID: 164256297
• PubChem CID: 672065

CALCULATED PROPERTIES

• Acid pKa: 15.391714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.90312
• LogD (pH = 7.4): 2.90312
• Log P: 2.90312
• Molar Refractivity: 97.2726 cm^3
• Polarizability: 37.38349 Å^3
• Polar Surface Area: 54.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds