1-benzyl-5-methoxy-2-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 120398
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: n1(c(c(c2c1ccc(c2)OC)C=O)C)Cc1ccccc1
• Canonical SMILES: O=Cc1c(C)n(c2c1cc(OC)cc2)Cc1ccccc1
• InChI: InChI=1S/C18H17NO2/c1-13-17(12-20)16-10-15(21-2)8-9-18(16)19(13)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
• InChIKey: XBMCMJODXKLFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methoxy-2-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-benzyl-5-methoxy-2-methylindole-3-carbaldehyde
• Synonyms: 1-benzyl-5-methoxy-2-methyl-1H-indole-3-carbaldehyde

Database IDs

• PubChem SID: 162214751
• PubChem CID: 946106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7745495
• LogD (pH = 7.4): 3.7745495
• Log P: 3.7745495
• Molar Refractivity: 84.8507 cm^3
• Polarizability: 33.112984 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true