N-(2,2-dimethyloxan-4-yl)-2-[1-(propan-2-yl)-1H-indol-3-yl]acetamide

• ChemBase ID: 227201
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: n1(cc(c2c1cccc2)CC(=O)NC1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C(C)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-14(2)22-13-15(17-7-5-6-8-18(17)22)11-19(23)21-16-9-10-24-20(3,4)12-16/h5-8,13-14,16H,9-12H2,1-4H3,(H,21,23)
• InChIKey: KFASFGUHFVQNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-2-[1-(propan-2-yl)-1H-indol-3-yl]acetamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-2-(1-isopropylindol-3-yl)acetamide

Database IDs

• PubChem SID: 164283111
• PubChem CID: 71754333

CALCULATED PROPERTIES

• Acid pKa: 15.965099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7818863
• LogD (pH = 7.4): 2.7818863
• Log P: 2.7818863
• Molar Refractivity: 96.7676 cm^3
• Polarizability: 38.73892 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds