5-propoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 245776
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(c2c([nH]c1)ccc(c2)OCCC)C=O
• Canonical SMILES: CCCOc1ccc2c(c1)c(C=O)c[nH]2
• InChI: InChI=1S/C12H13NO2/c1-2-5-15-10-3-4-12-11(6-10)9(8-14)7-13-12/h3-4,6-8,13H,2,5H2,1H3
• InChIKey: DTRQFJTZGXGSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-propoxy-1H-indole-3-carbaldehyde
• Synonyms: 5-propoxy-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD15176164
• PubChem SID: 164301686
• PubChem CID: 71757799

CALCULATED PROPERTIES

• Acid pKa: 13.786637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5061693
• LogD (pH = 7.4): 2.506169
• Log P: 2.5061693
• Molar Refractivity: 59.4643 cm^3
• Polarizability: 23.646849 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.044

Product Information

• Purity: 95%