N-[2-(1H-indol-2-ylformamido)ethyl]-3-methylbut-2-enamide

• ChemBase ID: 221314
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCCNC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)NCCNC(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H19N3O2/c1-11(2)9-15(20)17-7-8-18-16(21)14-10-12-5-3-4-6-13(12)19-14/h3-6,9-10,19H,7-8H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: DMDAYTJRIACGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-2-ylformamido)ethyl]-3-methylbut-2-enamide
• IUPAC Traditional name: N-[2-(1H-indol-2-ylformamido)ethyl]-3-methylbut-2-enamide

Database IDs

• PubChem SID: 164277224
• PubChem CID: 42507469

CALCULATED PROPERTIES

• Acid pKa: 12.369227
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4744155
• LogD (pH = 7.4): 1.4744725
• Log P: 1.4744774
• Molar Refractivity: 82.9939 cm^3
• Polarizability: 32.230415 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds