1-ethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 16567
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(cn(c2c1cccc2)CC)C=O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C11H11NO/c1-2-12-7-9(8-13)10-5-3-4-6-11(10)12/h3-8H,2H2,1H3
• InChIKey: RUJYZLQXRALDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-ethylindole-3-carbaldehyde
• Synonyms: 1-Ethyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 58494-59-0
• MDL Number: MFCD00047263
• PubChem SID: 160979874
• PubChem CID: 599090

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3649943
• LogD (pH = 7.4): 2.3649943
• Log P: 2.3649943
• Molar Refractivity: 53.3738 cm^3
• Polarizability: 21.08336 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Partition Coefficient: 2.93
• Hydrophobicity(logP): 2.728

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%