2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole

C24H18F3N3O — CID 58043018

IUPAC2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole
SMILESCc1ccc(Oc2nc3c(F)c(-c4cc5ccn(C)c5cc4F)c(F)cc3[nH]2)cc1C
InChIInChI=1S/C24H18F3N3O/c1-12-4-5-15(8-13(12)2)31-24-28-19-10-18(26)21(22(27)23(19)29-24)16-9-14-6-7-30(3)20(14)11-17(16)25/h4-11H,1-3H3,(H,28,29)
InChIKeySLUDEFMLVKAKHK-UHFFFAOYSA-N
MW421.42 g/mol
LogP6.55
Rot. Bonds3

About 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole

2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole (PubChem CID 58043018) has the molecular formula C24H18F3N3O and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole
PubChem CID58043018
Molecular FormulaC24H18F3N3O
Molecular Weight421.42 g/mol
Exact Mass421.14
IUPAC Name2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole
SMILESCc1ccc(Oc2nc3c(F)c(-c4cc5ccn(C)c5cc4F)c(F)cc3[nH]2)cc1C
InChIInChI=1S/C24H18F3N3O/c1-12-4-5-15(8-13(12)2)31-24-28-19-10-18(26)21(22(27)23(19)29-24)16-9-14-6-7-30(3)20(14)11-17(16)25/h4-11H,1-3H3,(H,28,29)
InChIKeySLUDEFMLVKAKHK-UHFFFAOYSA-N
XLogP6.55
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole?
The IUPAC name of 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole (CID 58043018) is 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole is Cc1ccc(Oc2nc3c(F)c(-c4cc5ccn(C)c5cc4F)c(F)cc3[nH]2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole?
The InChIKey is SLUDEFMLVKAKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O/c1-12-4-5-15(8-13(12)2)31-24-28-19-10-18(26)21(22(27)23(19)29-24)16-9-14-6-7-30(3)20(14)11-17(16)25/h4-11H,1-3H3,(H,28,29).
What are the key properties of 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole?
2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole has a molecular weight of 421.42 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(6-fluoro-1-methylindol-5-yl)-1H-benzimidazole is sourced from PubChem (CID 58043018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).