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

• ChemBase ID: 218050
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H20N2O/c1-11(2)7-8-16-15(18)9-12-10-17-14-6-4-3-5-13(12)14/h3-6,10-11,17H,7-9H2,1-2H3,(H,16,18)
• InChIKey: XDBISSYTLBFZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273960
• PubChem CID: 16408032

CALCULATED PROPERTIES

• Acid pKa: 15.832664
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7374077
• LogD (pH = 7.4): 2.7374077
• Log P: 2.7374077
• Molar Refractivity: 73.5932 cm^3
• Polarizability: 29.672943 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds