3-methyl-1-(1-methyl-1H-indol-3-yl)butan-1-one

• ChemBase ID: 191894
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: c1(cn(c2c1cccc2)C)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C14H17NO/c1-10(2)8-14(16)12-9-15(3)13-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3
• InChIKey: JBOREQMWPBQVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1-methyl-1H-indol-3-yl)butan-1-one
• IUPAC Traditional name: 3-methyl-1-(1-methylindol-3-yl)butan-1-one

Database IDs

• PubChem SID: 164247804
• PubChem CID: 4419240

CALCULATED PROPERTIES

• Acid pKa: 17.55353
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.285455
• LogD (pH = 7.4): 3.285455
• Log P: 3.285455
• Molar Refractivity: 66.2205 cm^3
• Polarizability: 26.623997 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds