1-ethyl-1H-indole-4-carbaldehyde

• ChemBase ID: 34012
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c12ccn(c1cccc2C=O)CC
• Canonical SMILES: O=Cc1cccc2c1ccn2CC
• InChI: InChI=1S/C11H11NO/c1-2-12-7-6-10-9(8-13)4-3-5-11(10)12/h3-8H,2H2,1H3
• InChIKey: PMESIMZUTFUYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-indole-4-carbaldehyde
• IUPAC Traditional name: 1-ethylindole-4-carbaldehyde
• Synonyms: 1-Ethyl-1H-indole-4-carbaldehyde

Database IDs

• CAS Number: 894852-86-9
• MDL Number: MFCD09455239
• PubChem SID: 160997319
• PubChem CID: 17221155

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: 21.080914 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false