1-(pyridin-3-ylmethyl)-1H-indole-4-carbonitrile

• ChemBase ID: 34078
• Molecular Formular: C15H11N3
• Molecular Mass: 233.26794
• Monoisotopic Mass: 233.09529737
• SMILES: c1ccc(c2c1n(cc2)Cc1cccnc1)C#N
• Canonical SMILES: N#Cc1cccc2c1ccn2Cc1cccnc1
• InChI: InChI=1S/C15H11N3/c16-9-13-4-1-5-15-14(13)6-8-18(15)11-12-3-2-7-17-10-12/h1-8,10H,11H2
• InChIKey: NYKSRSOKTTYSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-1H-indole-4-carbonitrile
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)indole-4-carbonitrile
• Synonyms: 1-(Pyridin-3-ylmethyl)-1H-indole-4-carbonitrile

Database IDs

• MDL Number: MFCD12026992
• PubChem SID: 160997385
• PubChem CID: 25219412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4880517
• LogD (pH = 7.4): 2.655808
• Log P: 2.6585808
• Molar Refractivity: 70.2185 cm^3
• Polarizability: 27.885643 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false