5-chloro-1-ethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 35950
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(ccc2n(cc(c2c1)C=O)CC)Cl
• Canonical SMILES: O=Cc1cn(c2c1cc(Cl)cc2)CC
• InChI: InChI=1S/C11H10ClNO/c1-2-13-6-8(7-14)10-5-9(12)3-4-11(10)13/h3-7H,2H2,1H3
• InChIKey: HYIHWKIQLLCKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-ethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-ethylindole-3-carbaldehyde
• Synonyms: 5-Chloro-1-ethyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD12027418
• PubChem SID: 160999257
• PubChem CID: 25219829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.969039
• LogD (pH = 7.4): 2.969039
• Log P: 2.969039
• Molar Refractivity: 58.1786 cm^3
• Polarizability: 22.897684 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