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

• ChemBase ID: 16236
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1cccc2c1c(c[nH]2)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H8N2O/c12-6-5-11(14)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5H2
• InChIKey: KSKBLDDGNWKWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(1{H}-indol-3-yl)-3-oxopropanenitrile; 3-(1H-Indol-3-yl)-3-oxopropanenitrile; β-Oxo-1H-indole-3-propanenitrile; 3-Cyanoacetyl-1H-indole; 3-Cyanoacetylindole; 3-(1H-Indol-3-yl)-3-oxo-propionitrile

Database IDs

• CAS Number: 20356-45-0
• MDL Number: MFCD04610443
• PubChem SID: 160979543
• PubChem CID: 2453568

CALCULATED PROPERTIES

• Acid pKa: 8.405882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5792941
• LogD (pH = 7.4): 1.5390126
• Log P: 1.5798327
• Molar Refractivity: 52.8707 cm^3
• Polarizability: 20.968107 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 238 - 240 °C; 241°C; 243 - 245°C
• Partition Coefficient: 1.575
• Hydrophobicity(logP): 1.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%