2-({[2-(1H-indol-3-yl)ethyl]amino}methylidene)-4,4-dimethyl-3-oxopentanenitrile

• ChemBase ID: 74613
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: [nH]1cc(c2c1cccc2)CCN/C=C(/C(=O)C(C)(C)C)\C#N
• Canonical SMILES: N#C/C(=C\NCCc1c[nH]c2c1cccc2)/C(=O)C(C)(C)C
• InChI: InChI=1S/C18H21N3O/c1-18(2,3)17(22)14(10-19)11-20-9-8-13-12-21-16-7-5-4-6-15(13)16/h4-7,11-12,20-21H,8-9H2,1-3H3
• InChIKey: XUITWMKPRLPVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(1H-indol-3-yl)ethyl]amino}methylidene)-4,4-dimethyl-3-oxopentanenitrile
• IUPAC Traditional name: 2-({[2-(1H-indol-3-yl)ethyl]amino}methylidene)-4,4-dimethyl-3-oxopentanenitrile
• Synonyms: 2-(2,2-dimethylpropanoyl)-3-[(2-indol-3-ylethyl)amino]prop-2-enenitrile

Database IDs

• MDL Number: MFCD03410389
• PubChem SID: 162039532
• PubChem CID: 2737737

CALCULATED PROPERTIES

• Acid pKa: 17.163387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7908509
• LogD (pH = 7.4): 3.790851
• Log P: 3.790851
• Molar Refractivity: 88.4624 cm^3
• Polarizability: 34.70396 Å^3
• Polar Surface Area: 68.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true