5-chloro-3-methyl-1H-indole-2-carbaldehyde

• ChemBase ID: 58104
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(ccc2[nH]c(c(c2c1)C)C=O)Cl
• Canonical SMILES: O=Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C10H8ClNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h2-5,12H,1H3
• InChIKey: RXJKYRQUSPNHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-methyl-1H-indole-2-carbaldehyde
• Synonyms: 5-Chloro-3-methyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 40731-16-6
• MDL Number: MFCD08059791
• PubChem SID: 162062867
• PubChem CID: 12858880

CALCULATED PROPERTIES

• Acid pKa: 13.799053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8219774
• LogD (pH = 7.4): 2.8219771
• Log P: 2.8219774
• Molar Refractivity: 53.452 cm^3
• Polarizability: 21.058031 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false