N-[2-(5-nitro-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 193636
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: [N+](=O)(c1cc2c(c[nH]c2cc1)CCNC(=O)CC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(CCNC(=O)CC)c[nH]c2cc1
• InChI: InChI=1S/C13H15N3O3/c1-2-13(17)14-6-5-9-8-15-12-4-3-10(16(18)19)7-11(9)12/h3-4,7-8,15H,2,5-6H2,1H3,(H,14,17)
• InChIKey: SHSCUNMCWXHKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-nitro-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: N-[2-(5-nitro-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164249546
• PubChem CID: 788599

CALCULATED PROPERTIES

• Acid pKa: 14.8783865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9458039
• LogD (pH = 7.4): 1.9458041
• Log P: 1.9458041
• Molar Refractivity: 71.7683 cm^3
• Polarizability: 27.806055 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds