2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile

C21H17F3N4O — CID 86701593

IUPAC2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESCCc1cc(C)c2[nH]ccc2c1C(O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c1-3-13-8-11(2)18-14(6-7-26-18)17(13)20(29,21(22,23)24)19-27-15-5-4-12(10-25)9-16(15)28-19/h4-9,26,29H,3H2,1-2H3,(H,27,28)
InChIKeyUEKKATWRUPJCBD-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.58
Rot. Bonds3

About 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile

2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701593) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701593
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESCCc1cc(C)c2[nH]ccc2c1C(O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c1-3-13-8-11(2)18-14(6-7-26-18)17(13)20(29,21(22,23)24)19-27-15-5-4-12(10-25)9-16(15)28-19/h4-9,26,29H,3H2,1-2H3,(H,27,28)
InChIKeyUEKKATWRUPJCBD-UHFFFAOYSA-N
XLogP4.58
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile (CID 86701593) is 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile is CCc1cc(C)c2[nH]ccc2c1C(O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is UEKKATWRUPJCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-3-13-8-11(2)18-14(6-7-26-18)17(13)20(29,21(22,23)24)19-27-15-5-4-12(10-25)9-16(15)28-19/h4-9,26,29H,3H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 398.39 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).