2-amino-3-{[(1-methyl-1H-indol-3-yl)methylidene]amino}but-2-enedinitrile

• ChemBase ID: 74631
• Molecular Formular: C14H11N5
• Molecular Mass: 249.27064
• Monoisotopic Mass: 249.10144538
• SMILES: n1(cc(c2c1cccc2)/C=N/C(=C(/C#N)\N)/C#N)C
• Canonical SMILES: N#C/C(=C(\C#N)/N)/N=C/c1cn(c2c1cccc2)C
• InChI: InChI=1S/C14H11N5/c1-19-9-10(11-4-2-3-5-14(11)19)8-18-13(7-16)12(17)6-15/h2-5,8-9H,17H2,1H3
• InChIKey: JRZZCPQKEGMRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-{[(1-methyl-1H-indol-3-yl)methylidene]amino}but-2-enedinitrile
• IUPAC Traditional name: 2-amino-3-{[(1-methylindol-3-yl)methylidene]amino}but-2-enedinitrile
• Synonyms: 2-amino-1-[1-aza-2-(1-methylindol-3-yl)vinyl]ethene-1,2-dicarbonitrile

Database IDs

• MDL Number: MFCD00170995
• PubChem SID: 162039550
• PubChem CID: 2737758

CALCULATED PROPERTIES

• Acid pKa: 19.562698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96654063
• LogD (pH = 7.4): 0.96662116
• Log P: 0.96662223
• Molar Refractivity: 75.4756 cm^3
• Polarizability: 27.802034 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true