3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 16237
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1cccc2c1c(c([nH]2)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C12H10N2O/c1-8-12(11(15)6-7-13)9-4-2-3-5-10(9)14-8/h2-5,14H,6H2,1H3
• InChIKey: WUECABRAWUKURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(2-Methyl-1H-indol-3-yl)-3-oxo-propionitrile; 3-(2-Methyl-1H-indol-3-yl)-3-oxopropanenitrile

Database IDs

• CAS Number: 76397-72-3
• MDL Number: MFCD02330570
• PubChem SID: 160979544
• PubChem CID: 705294

CALCULATED PROPERTIES

• Acid pKa: 8.516385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7789763
• LogD (pH = 7.4): 1.7474152
• Log P: 1.7793939
• Molar Refractivity: 58.0204 cm^3
• Polarizability: 22.732489 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.616

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%