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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Related Compounds

2-[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]ethanamine;methane
CID 145044312
tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 118382503
tert-butyl 4-[4-(6-fluoro-1H-indol-3-yl)benzoyl]piperazine-1-carboxylate
CID 135285743
1-(2-ethyl-3H-benzimidazol-5-yl)-2-methylpropan-1-one
CID 82493033
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]butanamide
CID 119885395
tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate
CID 123657669
tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118395458
tert-butyl 4-[5-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118382763
tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid
CID 118382731
2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337160
N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide
CID 144924060

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).