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

• ChemBase ID: 58108
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1cc(c2[nH]c(c(c2c1)C)C=O)Cl
• Canonical SMILES: O=Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C10H8ClNO/c1-6-7-3-2-4-8(11)10(7)12-9(6)5-13/h2-5,12H,1H3
• InChIKey: FLYFADJEUDJOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 7-chloro-3-methyl-1H-indole-2-carbaldehyde
• Synonyms: 7-Chloro-3-methyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 910442-16-9
• MDL Number: MFCD08361795
• PubChem SID: 162062871
• PubChem CID: 17750925

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.821976
• Log P: 2.8219774
• Molar Refractivity: 53.452 cm^3
• Polarizability: 21.077517 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.831149
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8219774

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false