N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 193789
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CC
• Canonical SMILES: CCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H16N2O/c1-2-13(16)14-8-7-10-9-15-12-6-4-3-5-11(10)12/h3-6,9,15H,2,7-8H2,1H3,(H,14,16)
• InChIKey: JIKOBZRNRCOBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249699
• PubChem CID: 216303

CALCULATED PROPERTIES

• Acid pKa: 15.8926525
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0058196
• LogD (pH = 7.4): 2.0058198
• Log P: 2.0058198
• Molar Refractivity: 64.4436 cm^3
• Polarizability: 25.980394 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