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

• ChemBase ID: 13128
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: [nH]1cc(c2cccc(c12)CC)C=O
• Canonical SMILES: CCc1cccc2c1[nH]cc2C=O
• InChI: InChI=1S/C11H11NO/c1-2-8-4-3-5-10-9(7-13)6-12-11(8)10/h3-7,12H,2H2,1H3
• InChIKey: DKTNMUOPASFCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 7-ethyl-1H-indole-3-carbaldehyde
• Synonyms: 7-Ethyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 154989-45-4
• MDL Number: MFCD03043379
• PubChem SID: 160976435
• PubChem CID: 821798

CALCULATED PROPERTIES

• Acid pKa: 13.792639
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7425003
• LogD (pH = 7.4): 2.7425
• Log P: 2.7425003
• Molar Refractivity: 53.3707 cm^3
• Polarizability: 21.0866 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.977

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%