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

C20H15F3N4O — CID 89886023

IUPAC2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESCC1=CC(=C2C(=C1C(C3=NC4=C(N3)C=C(C=C4)C#N)(C(F)(F)F)O)C=CN2)C
InChIInChI=1S/C20H15F3N4O/c1-10-7-11(2)17-13(5-6-25-17)16(10)19(28,20(21,22)23)18-26-14-4-3-12(9-24)8-15(14)27-18/h3-8,25,28H,1-2H3,(H,26,27)
InChIKeyWSQADPMZSQRDCU-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.80
Rot. Bonds2

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

2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 89886023) has the molecular formula C20H15F3N4O and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID89886023
Molecular FormulaC20H15F3N4O
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESCC1=CC(=C2C(=C1C(C3=NC4=C(N3)C=C(C=C4)C#N)(C(F)(F)F)O)C=CN2)C
InChIInChI=1S/C20H15F3N4O/c1-10-7-11(2)17-13(5-6-25-17)16(10)19(28,20(21,22)23)18-26-14-4-3-12(9-24)8-15(14)27-18/h3-8,25,28H,1-2H3,(H,26,27)
InChIKeyWSQADPMZSQRDCU-UHFFFAOYSA-N
XLogP3.80
TPSA88.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity649

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile (CID 89886023) is 2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile is CC1=CC(=C2C(=C1C(C3=NC4=C(N3)C=C(C=C4)C#N)(C(F)(F)F)O)C=CN2)C.
What is the InChIKey of 2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is WSQADPMZSQRDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-10-7-11(2)17-13(5-6-25-17)16(10)19(28,20(21,22)23)18-26-14-4-3-12(9-24)8-15(14)27-18/h3-8,25,28H,1-2H3,(H,26,27).
What are the key properties of 2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile?
2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 384.40 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,7-dimethyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 89886023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).