3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole

• ChemBase ID: 290424
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: O=C(c1c[nH]c2c1cccc2)C1C(C)(C)C1(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H19NO/c1-15(2)14(16(15,3)4)13(18)11-9-17-12-8-6-5-7-10(11)12/h5-9,14,17H,1-4H3
• InChIKey: WYZQBEQQQKCTHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
• IUPAC Traditional name: 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
• Synonyms: (1H-Indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

Database IDs

• CAS Number: 895152-66-6
• MDL Number: MFCD13689217
• PubChem SID: 180675955
• PubChem CID: 24756409

CALCULATED PROPERTIES

• Acid pKa: 13.315407
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.583584
• LogD (pH = 7.4): 3.5835836
• Log P: 3.583584
• Molar Refractivity: 72.9939 cm^3
• Polarizability: 29.659021 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%