2-(1H-indol-1-yl)-N,N-bis(propan-2-yl)acetamide

• ChemBase ID: 115678
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: n1(CC(=O)N(C(C)C)C(C)C)ccc2c1cccc2
• Canonical SMILES: CC(N(C(=O)Cn1ccc2c1cccc2)C(C)C)C
• InChI: InChI=1S/C16H22N2O/c1-12(2)18(13(3)4)16(19)11-17-10-9-14-7-5-6-8-15(14)17/h5-10,12-13H,11H2,1-4H3
• InChIKey: INKHOKIVYGXYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)-N,N-bis(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(indol-1-yl)-N,N-diisopropylacetamide
• Synonyms: 2-(1H-indol-1-yl)-N,N-diisopropylacetamide

Database IDs

• MDL Number: MFCD16652905
• PubChem SID: 162101198
• PubChem CID: 33678098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9608426
• LogD (pH = 7.4): 2.9608426
• Log P: 2.9608426
• Molar Refractivity: 78.0762 cm^3
• Polarizability: 31.52109 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.595

Product Information

• Purity: 95+%