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

• ChemBase ID: 220799
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)NCCNC(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)9-15(20)17-7-8-18-16(21)13-10-19-14-6-4-3-5-12(13)14/h3-6,10-11,19H,7-9H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: UGKVDSZLQYLEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276709
• PubChem CID: 42506861

CALCULATED PROPERTIES

• Acid pKa: 12.416662
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6003098
• LogD (pH = 7.4): 1.6003065
• Log P: 1.6003106
• Molar Refractivity: 82.2897 cm^3
• Polarizability: 32.469723 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds