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

• ChemBase ID: 244920
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: [nH]1c(c(c2c1c(Cl)ccc2)C=O)C
• Canonical SMILES: O=Cc1c(C)[nH]c2c1cccc2Cl
• InChI: InChI=1S/C10H8ClNO/c1-6-8(5-13)7-3-2-4-9(11)10(7)12-6/h2-5,12H,1H3
• InChIKey: RWGLFHTTZBZNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07440339
• PubChem SID: 164300830
• PubChem CID: 18801627

CALCULATED PROPERTIES

• Acid pKa: 12.691949
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5881162
• LogD (pH = 7.4): 2.5881143
• Log P: 2.5881162
• Molar Refractivity: 53.683 cm^3
• Polarizability: 21.07495 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.248

Product Information

• Purity: 95%