3-(3-formyl-1H-indol-1-yl)propanenitrile

• ChemBase ID: 233851
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1(cn(c2c1cccc2)CCC#N)C=O
• Canonical SMILES: N#CCCn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C12H10N2O/c13-6-3-7-14-8-10(9-15)11-4-1-2-5-12(11)14/h1-2,4-5,8-9H,3,7H2
• InChIKey: UTWRGCLFZOWWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-formyl-1H-indol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(3-formylindol-1-yl)propanenitrile
• Synonyms: 3-(3-formyl-1H-indol-1-yl)propanenitrile

Database IDs

• CAS Number: 18109-11-0
• MDL Number: MFCD00484155
• PubChem SID: 164289761
• PubChem CID: 2063458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7811311
• LogD (pH = 7.4): 1.7811311
• Log P: 1.7811311
• Molar Refractivity: 58.3885 cm^3
• Polarizability: 22.81371 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%