1,7-dimethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 34101
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: n1(cc(c2c1c(ccc2)C)C=O)C
• Canonical SMILES: O=Cc1cn(c2c1cccc2C)C
• InChI: InChI=1S/C11H11NO/c1-8-4-3-5-10-9(7-13)6-12(2)11(8)10/h3-7H,1-2H3
• InChIKey: FWIFXCARKJCTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1,7-dimethylindole-3-carbaldehyde
• Synonyms: 1,7-Dimethyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 164353-61-1
• MDL Number: MFCD11505321
• PubChem SID: 160997408
• PubChem CID: 21674241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5216076
• LogD (pH = 7.4): 2.5216076
• Log P: 2.5216076
• Molar Refractivity: 53.6664 cm^3
• Polarizability: 21.002167 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