5-methoxy-1-(pyridin-3-ylmethyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 34077
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1cc(cc2c1n(cc2C=O)Cc1cccnc1)OC
• Canonical SMILES: O=Cc1cn(c2c1cc(OC)cc2)Cc1cccnc1
• InChI: InChI=1S/C16H14N2O2/c1-20-14-4-5-16-15(7-14)13(11-19)10-18(16)9-12-3-2-6-17-8-12/h2-8,10-11H,9H2,1H3
• InChIKey: CQUJUVLPIAMPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-(pyridin-3-ylmethyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-(pyridin-3-ylmethyl)indole-3-carbaldehyde
• Synonyms: 5-Methoxy-1-(pyridin-3-ylmethyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD12026991
• PubChem SID: 160997384
• PubChem CID: 25219411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1871424
• LogD (pH = 7.4): 2.3545501
• Log P: 2.3573155
• Molar Refractivity: 77.5441 cm^3
• Polarizability: 30.420122 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false