3-(naphthalene-1-carbonyl)-1H-indole

• ChemBase ID: 174972
• Molecular Formular: C19H13NO
• Molecular Mass: 271.31262
• Monoisotopic Mass: 271.09971404
• SMILES: c1ccc2c(c1)[nH]cc2C(=O)c1cccc2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H13NO/c21-19(17-12-20-18-11-4-3-9-15(17)18)16-10-5-7-13-6-1-2-8-14(13)16/h1-12,20H
• InChIKey: QIXQGVQLBPQVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-1-carbonyl)-1H-indole
• IUPAC Traditional name: 3-(naphthalene-1-carbonyl)-1H-indole
• Synonyms: 1H-Indol-3-yl-1-naphthalenyl-methanone; Indol-3-yl 1-Naphthyl Ketone; 3-(1-Naphthoyl)indole

Database IDs

• CAS Number: 109555-87-5
• PubChem SID: 164230882
• PubChem CID: 10355825

CALCULATED PROPERTIES

• Acid pKa: 13.340974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.520838
• LogD (pH = 7.4): 4.5208373
• Log P: 4.520838
• Molar Refractivity: 84.1702 cm^3
• Polarizability: 34.929817 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Pink Solid
• Melting Point: >220°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - N368025

Metabolite of JWH-018 (P283650).

REFERENCES

• Wintermeyer, A. et al.; Anal. and Bioanal. Chem. 398, 2141 (2010)