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

C20H15F3N4O2 — CID 86701599

IUPAC2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(CO)c(C(O)(c2nc3ccc(C#N)cc3[nH]2)C(F)(F)F)c2cc[nH]c12
InChIInChI=1S/C20H15F3N4O2/c1-10-6-12(9-28)16(13-4-5-25-17(10)13)19(29,20(21,22)23)18-26-14-3-2-11(8-24)7-15(14)27-18/h2-7,25,28-29H,9H2,1H3,(H,26,27)
InChIKeyARABQKDTIFGTNZ-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.51
Rot. Bonds3

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

2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701599) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701599
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(CO)c(C(O)(c2nc3ccc(C#N)cc3[nH]2)C(F)(F)F)c2cc[nH]c12
InChIInChI=1S/C20H15F3N4O2/c1-10-6-12(9-28)16(13-4-5-25-17(10)13)19(29,20(21,22)23)18-26-14-3-2-11(8-24)7-15(14)27-18/h2-7,25,28-29H,9H2,1H3,(H,26,27)
InChIKeyARABQKDTIFGTNZ-UHFFFAOYSA-N
XLogP3.51
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 86701599) is 2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is Cc1cc(CO)c(C(O)(c2nc3ccc(C#N)cc3[nH]2)C(F)(F)F)c2cc[nH]c12.
What is the InChIKey of 2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is ARABQKDTIFGTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-10-6-12(9-28)16(13-4-5-25-17(10)13)19(29,20(21,22)23)18-26-14-3-2-11(8-24)7-15(14)27-18/h2-7,25,28-29H,9H2,1H3,(H,26,27).
What are the key properties of 2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 400.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-hydroxy-1-[5-(hydroxymethyl)-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).