2-(7-methoxy-1H-indol-1-yl)-N-(3-methylbutyl)acetamide

• ChemBase ID: 222350
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: n1(ccc2c1c(OC)ccc2)CC(=O)NCCC(C)C
• Canonical SMILES: COc1cccc2c1n(cc2)CC(=O)NCCC(C)C
• InChI: InChI=1S/C16H22N2O2/c1-12(2)7-9-17-15(19)11-18-10-8-13-5-4-6-14(20-3)16(13)18/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,17,19)
• InChIKey: PLTOPBXUHXVUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-1H-indol-1-yl)-N-(3-methylbutyl)acetamide
• IUPAC Traditional name: 2-(7-methoxyindol-1-yl)-N-(3-methylbutyl)acetamide

Database IDs

• PubChem SID: 164278260
• PubChem CID: 39377979

CALCULATED PROPERTIES

• Acid pKa: 15.752735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6436474
• LogD (pH = 7.4): 2.6436474
• Log P: 2.6436474
• Molar Refractivity: 79.7301 cm^3
• Polarizability: 32.167187 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds