6-nitro-4-(propylsulfanyl)-1H-indole

• ChemBase ID: 286019
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: [N+](=O)(c1cc2c(c(c1)SCCC)cc[nH]2)[O-]
• Canonical SMILES: CCCSc1cc(cc2c1cc[nH]2)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O2S/c1-2-5-16-11-7-8(13(14)15)6-10-9(11)3-4-12-10/h3-4,6-7,12H,2,5H2,1H3
• InChIKey: UCVOXCMQMGHJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-4-(propylsulfanyl)-1H-indole
• IUPAC Traditional name: 6-nitro-4-(propylsulfanyl)-1H-indole
• Synonyms: 6-nitro-4-(propylsulfanyl)-1H-indole

Database IDs

• MDL Number: MFCD21602693
• PubChem SID: 180671550
• PubChem CID: 73994795

CALCULATED PROPERTIES

• Acid pKa: 14.137602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4157615
• LogD (pH = 7.4): 3.4157615
• Log P: 3.4157615
• Molar Refractivity: 66.5499 cm^3
• Polarizability: 25.965107 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.888

Product Information

• Purity: 95%