(2E)-3-(dimethylamino)-2-[(E)-1H-indole-3-carbonyl]prop-2-enenitrile

• ChemBase ID: 117388
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(C(=O)/C(=C/N(C)C)/C#N)c[nH]c2c1cccc2
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H13N3O/c1-17(2)9-10(7-15)14(18)12-8-16-13-6-4-3-5-11(12)13/h3-6,8-9,16H,1-2H3/b10-9+
• InChIKey: MVQNRLYQOQCWJJ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-2-[(E)-1H-indole-3-carbonyl]prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(dimethylamino)-2-[(E)-1H-indole-3-carbonyl]prop-2-enenitrile
• Synonyms: (2E)-3-(dimethylamino)-2-(1H-indol-3-ylcarbonyl)-2-propenenitrile

Database IDs

• MDL Number: MFCD11986900
• PubChem SID: 162089729
• PubChem CID: 16108502

CALCULATED PROPERTIES

• Acid pKa: 13.030501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7857018
• LogD (pH = 7.4): 1.7858392
• Log P: 1.785842
• Molar Refractivity: 70.9531 cm^3
• Polarizability: 27.3888 Å^3
• Polar Surface Area: 59.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.506

Product Information

• Purity: 95+%