2-amino-3-(1H-indol-5-ylmethylidene)prop-1-ene-1,1,3-tricarbonitrile

• ChemBase ID: 155748
• Molecular Formular: C15H9N5
• Molecular Mass: 259.26546
• Monoisotopic Mass: 259.08579531
• SMILES: c1cc2c(cc[nH]2)cc1/C=C(\C#N)/C(=C(C#N)C#N)N
• Canonical SMILES: N#C/C(=C\c1ccc2c(c1)cc[nH]2)/C(=C(C#N)C#N)N
• InChI: InChI=1S/C15H9N5/c16-7-12(15(19)13(8-17)9-18)6-10-1-2-14-11(5-10)3-4-20-14/h1-6,20H,19H2
• InChIKey: CMMDWEJTQUTCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-indol-5-ylmethylidene)prop-1-ene-1,1,3-tricarbonitrile
• IUPAC Traditional name: 2-amino-3-(1H-indol-5-ylmethylidene)prop-1-ene-1,1,3-tricarbonitrile
• Synonyms: 2-Amino-4-(1H-indo-5′-yl)-1,1,3-tricyanobuta-1,3-diene; Tyrphostin B7; Tyrphostin AG 370

Database IDs

• MDL Number: MFCD00236449
• PubChem SID: 162249886
• PubChem CID: 5328748

CALCULATED PROPERTIES

• Acid pKa: 16.348051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1501796
• LogD (pH = 7.4): 1.1501796
• Log P: 1.1501796
• Molar Refractivity: 77.0262 cm^3
• Polarizability: 28.675533 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C15H9N5

DETAILS

Sigma Aldrich - T6443

Biochem/physiol Actions
Inhibitor of PDGF-induced cell proliferation.
Caution
Photosensitive