1,5-dimethyl-1H-indole-2-carbaldehyde

• ChemBase ID: 15625
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1c(cc2c(c1)n(c(c2)C=O)C)C
• Canonical SMILES: O=Cc1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C11H11NO/c1-8-3-4-11-9(5-8)6-10(7-13)12(11)2/h3-7H,1-2H3
• InChIKey: JCSJJINMAAPHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 1,5-dimethylindole-2-carbaldehyde
• Synonyms: 1,5-Dimethyl-1H-indole-2-carbaldehyde; 1,5-Dimethyl-1H-indole-2-carboxaldehyde

Database IDs

• CAS Number: 883526-76-9
• MDL Number: MFCD06800611
• PubChem SID: 160978932
• PubChem CID: 23004693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4416087
• LogD (pH = 7.4): 2.4416087
• Log P: 2.4416087
• Molar Refractivity: 53.5439 cm^3
• Polarizability: 21.001202 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false