1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-2,3-dihydro-1H-indole

• ChemBase ID: 167519
• Molecular Formular: C27H34N2
• Molecular Mass: 386.57226
• Monoisotopic Mass: 386.2721991
• SMILES: c12c(N(C(C1(C)C)/C=C/C=C/1\C(c3c(N1CC)cccc3)(C)C)CC)cccc2
• Canonical SMILES: CCN1c2ccccc2C(C1/C=C/C=C\1/N(CC)c2c(C1(C)C)cccc2)(C)C
• InChI: InChI=1S/C27H34N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19,24H,7-8H2,1-6H3/b18-13+,25-19+
• InChIKey: LCCNORCLQFTDDF-KFTWTFIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethylindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-2H-indole
• Synonyms: 1-Ethyl-2-[3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-2,3-dihydro-3,3-dimethyl-1H-indole; Dihydro Astrophloxine

Database IDs

• CAS Number: 1132970-43-4
• PubChem SID: 162261652
• PubChem CID: 44252842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8697777
• LogD (pH = 7.4): 6.8735013
• Log P: 6.873549
• Molar Refractivity: 128.7674 cm^3
• Polarizability: 47.90836 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D448380

Hydrocyanines: a class of fluorescent sensors that can image reactive oxygen species in cell culture, tissue, and in vivo.

REFERENCES

• Mattson, M., et al.: Nature, 430, 631 (2004)
• Miller, E., et al.: Nat. Chem. Biol., 3, 263 (2004)
• Shepherd, J., et al.: Chem. Biol., 14, 1221 (2004)