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

C20H15F3N4O — CID 86701601

IUPAC2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C(C)(O)c2nc3ccc(C#N)cc3[nH]2)c2cc[nH]c12
InChIInChI=1S/C20H15F3N4O/c1-10-7-13(20(21,22)23)16(12-5-6-25-17(10)12)19(2,28)18-26-14-4-3-11(9-24)8-15(14)27-18/h3-8,25,28H,1-2H3,(H,26,27)
InChIKeyHNBUGUXTZARNFZ-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.50
Rot. Bonds2

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

2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701601) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701601
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C(C)(O)c2nc3ccc(C#N)cc3[nH]2)c2cc[nH]c12
InChIInChI=1S/C20H15F3N4O/c1-10-7-13(20(21,22)23)16(12-5-6-25-17(10)12)19(2,28)18-26-14-4-3-11(9-24)8-15(14)27-18/h3-8,25,28H,1-2H3,(H,26,27)
InChIKeyHNBUGUXTZARNFZ-UHFFFAOYSA-N
XLogP4.50
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 86701601) is 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is Cc1cc(C(F)(F)F)c(C(C)(O)c2nc3ccc(C#N)cc3[nH]2)c2cc[nH]c12.
What is the InChIKey of 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is HNBUGUXTZARNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-10-7-13(20(21,22)23)16(12-5-6-25-17(10)12)19(2,28)18-26-14-4-3-11(9-24)8-15(14)27-18/h3-8,25,28H,1-2H3,(H,26,27).
What are the key properties of 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 384.36 g/mol, XLogP of 4.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-1-[7-methyl-5-(trifluoromethyl)-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).