3-(4-methyl-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 257662
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1(c[nH]c2c1c(ccc2)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1c(C)ccc2
• InChI: InChI=1S/C12H10N2O/c1-8-3-2-4-10-12(8)9(7-14-10)11(15)5-6-13/h2-4,7,14H,5H2,1H3
• InChIKey: BJPQXVCTBYEQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-methyl-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(4-methyl-1H-indol-3-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD11106801
• PubChem SID: 164313572
• PubChem CID: 28332468

CALCULATED PROPERTIES

• Acid pKa: 8.422362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0927355
• LogD (pH = 7.4): 2.0538871
• Log P: 2.093254
• Molar Refractivity: 57.9119 cm^3
• Polarizability: 22.73361 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

Product Information

• Purity: 95%