(2E)-N-[2-(1H-indol-3-yl)ethyl]but-2-enamide

• ChemBase ID: 181491
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)/C=C/C
• Canonical SMILES: C/C=C/C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H16N2O/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h2-7,10,16H,8-9H2,1H3,(H,15,17)/b5-2+
• InChIKey: XFEBMXSPLZMDRS-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(1H-indol-3-yl)ethyl]but-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(1H-indol-3-yl)ethyl]but-2-enamide

Database IDs

• PubChem SID: 164237401
• PubChem CID: 790009

CALCULATED PROPERTIES

• Acid pKa: 15.898496
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.448173
• LogD (pH = 7.4): 2.4482117
• Log P: 2.4482121
• Molar Refractivity: 70.1379 cm^3
• Polarizability: 27.594133 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds