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

C22H19F3N4O — CID 86701609

IUPAC2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESCCc1cc(C)c2[nH]cc(C(F)(F)F)c2c1C(C)(O)c1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C22H19F3N4O/c1-4-13-7-11(2)19-17(14(10-27-19)22(23,24)25)18(13)21(3,30)20-28-15-6-5-12(9-26)8-16(15)29-20/h5-8,10,27,30H,4H2,1-3H3,(H,28,29)
InChIKeyQLSHHPNZOYIHDI-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.06
Rot. Bonds3

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

2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701609) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701609
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESCCc1cc(C)c2[nH]cc(C(F)(F)F)c2c1C(C)(O)c1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C22H19F3N4O/c1-4-13-7-11(2)19-17(14(10-27-19)22(23,24)25)18(13)21(3,30)20-28-15-6-5-12(9-26)8-16(15)29-20/h5-8,10,27,30H,4H2,1-3H3,(H,28,29)
InChIKeyQLSHHPNZOYIHDI-UHFFFAOYSA-N
XLogP5.06
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.06
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-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile (CID 86701609) is 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile is CCc1cc(C)c2[nH]cc(C(F)(F)F)c2c1C(C)(O)c1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is QLSHHPNZOYIHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-4-13-7-11(2)19-17(14(10-27-19)22(23,24)25)18(13)21(3,30)20-28-15-6-5-12(9-26)8-16(15)29-20/h5-8,10,27,30H,4H2,1-3H3,(H,28,29).
What are the key properties of 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 412.42 g/mol, XLogP of 5.06, 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-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).