3-(6-methyl-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 263154
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1(c[nH]c2c1ccc(c2)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1ccc(c2)C
• InChI: InChI=1S/C12H10N2O/c1-8-2-3-9-10(12(15)4-5-13)7-14-11(9)6-8/h2-3,6-7,14H,4H2,1H3
• InChIKey: WMBQHNTUEJHHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(6-methyl-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(6-methyl-1H-indol-3-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD13195990
• PubChem SID: 164319064
• PubChem CID: 45792258

CALCULATED PROPERTIES

• Acid pKa: 8.426332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0927403
• LogD (pH = 7.4): 2.0542295
• Log P: 2.093254
• Molar Refractivity: 57.9119 cm^3
• Polarizability: 22.73269 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%