1-benzyl-2,6-dimethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 36024
• Molecular Formular: C18H17NO
• Molecular Mass: 263.33368
• Monoisotopic Mass: 263.13101417
• SMILES: c1c(cc2n(c(c(c2c1)C=O)C)Cc1ccccc1)C
• Canonical SMILES: O=Cc1c(C)n(c2c1ccc(c2)C)Cc1ccccc1
• InChI: InChI=1S/C18H17NO/c1-13-8-9-16-17(12-20)14(2)19(18(16)10-13)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
• InChIKey: JRXSFENRMIPCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,6-dimethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-benzyl-2,6-dimethylindole-3-carbaldehyde
• Synonyms: 1-Benzyl-2,6-dimethyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD12027455
• PubChem SID: 160999331
• PubChem CID: 25219840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.445642
• LogD (pH = 7.4): 4.445642
• Log P: 4.445642
• Molar Refractivity: 83.4287 cm^3
• Polarizability: 32.407215 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false