3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 16239
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C12H10N2O2/c1-16-8-2-3-11-9(6-8)10(7-14-11)12(15)4-5-13/h2-3,6-7,14H,4H2,1H3
• InChIKey: RLSUMXJQBPJXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(5-Methoxy-1H-indol-3-yl)-3-oxopropanenitrile; 5-Methoxy-β-oxo-1H-indole-3-propanenitrile; 3-Cyanoacetyl-5-methoxyindole

Database IDs

• CAS Number: 821009-89-6
• MDL Number: MFCD06656569
• PubChem SID: 160979546
• PubChem CID: 2763416

CALCULATED PROPERTIES

• Acid pKa: 8.567743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4217904
• LogD (pH = 7.4): 1.3936346
• Log P: 1.4221613
• Molar Refractivity: 59.3339 cm^3
• Polarizability: 23.470541 Å^3
• Polar Surface Area: 65.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 270°C; 277 - 278 °C; 289 - 291°C
• Hydrophobicity(logP): 1.14

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%