2-(2,3,3-trimethyl-2,3-dihydro-1H-indol-1-yl)acetamide

• ChemBase ID: 192966
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(c2c(C(C1C)(C)C)cccc2)CC(=O)N
• Canonical SMILES: NC(=O)CN1c2ccccc2C(C1C)(C)C
• InChI: InChI=1S/C13H18N2O/c1-9-13(2,3)10-6-4-5-7-11(10)15(9)8-12(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16)
• InChIKey: NCMIVRDOIIUJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,3-trimethyl-2,3-dihydro-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(2,3,3-trimethyl-2H-indol-1-yl)acetamide

Database IDs

• PubChem SID: 164248876
• PubChem CID: 3390093

CALCULATED PROPERTIES

• Acid pKa: 16.485401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9517674
• LogD (pH = 7.4): 1.9517676
• Log P: 1.9517676
• Molar Refractivity: 64.9915 cm^3
• Polarizability: 24.757013 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds