2-chloro-1-methyl-1H-indole-3,5-dicarbaldehyde

• ChemBase ID: 232725
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(c(n(c2c1cc(C=O)cc2)C)Cl)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)c(C=O)c(n2C)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-13-10-3-2-7(5-14)4-8(10)9(6-15)11(13)12/h2-6H,1H3
• InChIKey: DZHRMXYXRVSNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-1H-indole-3,5-dicarbaldehyde
• IUPAC Traditional name: 2-chloro-1-methylindole-3,5-dicarbaldehyde
• Synonyms: 2-chloro-1-methyl-1H-indole-3,5-dicarbaldehyde

Database IDs

• CAS Number: 66335-32-8
• MDL Number: MFCD04624845
• PubChem SID: 164288635
• PubChem CID: 2402657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.039744
• LogD (pH = 7.4): 2.039744
• Log P: 2.039744
• Molar Refractivity: 60.0151 cm^3
• Polarizability: 22.988928 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.519

Product Information

• Purity: 95%