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

• ChemBase ID: 34075
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: c1cc(cc2c1n(cc2)Cc1cccnc1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)ccn2Cc1cccnc1
• InChI: InChI=1S/C15H12N2O/c18-11-12-3-4-15-14(8-12)5-7-17(15)10-13-2-1-6-16-9-13/h1-9,11H,10H2
• InChIKey: BBTYLTXCELCDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026990
• PubChem SID: 160997382
• PubChem CID: 21260620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3443902
• LogD (pH = 7.4): 2.5122125
• Log P: 2.514987
• Molar Refractivity: 71.0809 cm^3
• Polarizability: 27.927767 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false