1-[2-(morpholin-4-yl)ethyl]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole

• ChemBase ID: 125564
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: C1COCCN1CCn1c2ccccc2c(c1)C(=O)C1C(C)(C)C1(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)c1cn(c2c1cccc2)CCN1CCOCC1
• InChI: InChI=1S/C22H30N2O2/c1-21(2)20(22(21,3)4)19(25)17-15-24(18-8-6-5-7-16(17)18)10-9-23-11-13-26-14-12-23/h5-8,15,20H,9-14H2,1-4H3
• InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)ethyl]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)ethyl]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole
• Synonyms: A-796,260; (1-(2-Morpholinoethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

Database IDs

• CAS Number: 895155-26-7
• PubChem SID: 162219914
• PubChem CID: 11584525
• CHEMBL: 262865
• Chemspider ID: 9759290
• Wikipedia Title: A-796,260

CALCULATED PROPERTIES

• Acid pKa: 19.063398
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6144803
• LogD (pH = 7.4): 3.561465
• Log P: 3.6074042
• Molar Refractivity: 104.9842 cm^3
• Polarizability: 42.085236 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%