1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole

• ChemBase ID: 125565
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: C1COCCC1Cn1cc(c2c1cccc2)C(=O)C1C(C)(C)C1(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)c1cn(c2c1cccc2)CC1CCOCC1
• InChI: InChI=1S/C22H29NO2/c1-21(2)20(22(21,3)4)19(24)17-14-23(13-15-9-11-25-12-10-15)18-8-6-5-7-16(17)18/h5-8,14-15,20H,9-13H2,1-4H3
• InChIKey: NQTMRZNYLIGQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
• IUPAC Traditional name: 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole
• Synonyms: (1-((Tetrahydro-2H-pyran-4-yl)methyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone; A-834,735

Database IDs

• CAS Number: 895155-57-4
• PubChem SID: 162219915
• PubChem CID: 11544639
• CHEMBL: 271158
• Chemspider ID: 9719418
• Wikipedia Title: A-834,735

CALCULATED PROPERTIES

• Acid pKa: 19.064196
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.229047
• LogD (pH = 7.4): 4.229047
• Log P: 4.229047
• Molar Refractivity: 101.1841 cm^3
• Polarizability: 40.56377 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%