2-(1-methyl-1H-indol-3-yl)-N-(3-methylbutyl)acetamide

• ChemBase ID: 226679
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C16H22N2O/c1-12(2)8-9-17-16(19)10-13-11-18(3)15-7-5-4-6-14(13)15/h4-7,11-12H,8-10H2,1-3H3,(H,17,19)
• InChIKey: YBPTWGNDVPRPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-indol-3-yl)-N-(3-methylbutyl)acetamide
• IUPAC Traditional name: N-(3-methylbutyl)-2-(1-methylindol-3-yl)acetamide

Database IDs

• PubChem SID: 164282589
• PubChem CID: 48388475

CALCULATED PROPERTIES

• Acid pKa: 16.245346
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9610837
• LogD (pH = 7.4): 2.9610837
• Log P: 2.9610837
• Molar Refractivity: 78.4899 cm^3
• Polarizability: 31.435347 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds