tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane

C28H38FN3O2 — CID 144923920

IUPACtert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane
SMILESCC(=O)OC(C)(C)C.CCC(C)C.CCc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C17H14FN3.C6H12O2.C5H12/c1-2-17-20-14-6-3-10(7-16(14)21-17)13-9-19-15-8-11(18)4-5-12(13)15;1-5(7)8-6(2,3)4;1-4-5(2)3/h3-9,19H,2H2,1H3,(H,20,21);1-4H3;5H,4H2,1-3H3
InChIKeyUGBVKMOIRUQIGL-UHFFFAOYSA-N
MW467.63 g/mol
LogP7.81
Rot. Bonds3

About tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane

tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane (PubChem CID 144923920) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane.

Molecular Properties

Compound Nametert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane
PubChem CID144923920
Molecular FormulaC28H38FN3O2
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC Nametert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane
SMILESCC(=O)OC(C)(C)C.CCC(C)C.CCc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C17H14FN3.C6H12O2.C5H12/c1-2-17-20-14-6-3-10(7-16(14)21-17)13-9-19-15-8-11(18)4-5-12(13)15;1-5(7)8-6(2,3)4;1-4-5(2)3/h3-9,19H,2H2,1H3,(H,20,21);1-4H3;5H,4H2,1-3H3
InChIKeyUGBVKMOIRUQIGL-UHFFFAOYSA-N
XLogP7.81
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane?
The IUPAC name of tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane (CID 144923920) is tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane.
What is the SMILES notation for tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane?
The canonical SMILES for tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane is CC(=O)OC(C)(C)C.CCC(C)C.CCc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2[nH]1.
What is the InChIKey of tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane?
The InChIKey is UGBVKMOIRUQIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3.C6H12O2.C5H12/c1-2-17-20-14-6-3-10(7-16(14)21-17)13-9-19-15-8-11(18)4-5-12(13)15;1-5(7)8-6(2,3)4;1-4-5(2)3/h3-9,19H,2H2,1H3,(H,20,21);1-4H3;5H,4H2,1-3H3.
What are the key properties of tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane?
tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane has a molecular weight of 467.63 g/mol, XLogP of 7.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;2-ethyl-6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazole;2-methylbutane is sourced from PubChem (CID 144923920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).