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

• ChemBase ID: 221268
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H19N3O2/c1-10(2)14(19)16-7-8-17-15(20)12-9-18-13-6-4-3-5-11(12)13/h3-6,9-10,18H,7-8H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: MSQNVNAVEXMMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277178
• PubChem CID: 42507424

CALCULATED PROPERTIES

• Acid pKa: 12.41663
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4117086
• LogD (pH = 7.4): 1.411705
• Log P: 1.4117091
• Molar Refractivity: 77.7146 cm^3
• Polarizability: 30.626518 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