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

C24H19F2N3O — CID 58318544

IUPAC2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)cc1C
InChIInChI=1S/C24H19F2N3O/c1-13-4-6-17(10-14(13)2)30-24-27-19-12-18(25)21(22(26)23(19)28-24)16-5-7-20-15(11-16)8-9-29(20)3/h4-12H,1-3H3,(H,27,28)
InChIKeyAEZWILPCCZOQPE-UHFFFAOYSA-N
MW403.43 g/mol
LogP6.41
Rot. Bonds3

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

2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole (PubChem CID 58318544) has the molecular formula C24H19F2N3O and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole
PubChem CID58318544
Molecular FormulaC24H19F2N3O
Molecular Weight403.43 g/mol
Exact Mass403.15
IUPAC Name2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)cc1C
InChIInChI=1S/C24H19F2N3O/c1-13-4-6-17(10-14(13)2)30-24-27-19-12-18(25)21(22(26)23(19)28-24)16-5-7-20-15(11-16)8-9-29(20)3/h4-12H,1-3H3,(H,27,28)
InChIKeyAEZWILPCCZOQPE-UHFFFAOYSA-N
XLogP6.41
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 56.41
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-(1-methylindol-5-yl)-1H-benzimidazole?
The IUPAC name of 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole (CID 58318544) is 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole is Cc1ccc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole?
The InChIKey is AEZWILPCCZOQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O/c1-13-4-6-17(10-14(13)2)30-24-27-19-12-18(25)21(22(26)23(19)28-24)16-5-7-20-15(11-16)8-9-29(20)3/h4-12H,1-3H3,(H,27,28).
What are the key properties of 2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole?
2-(3,4-dimethylphenoxy)-4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazole has a molecular weight of 403.43 g/mol, XLogP of 6.41, 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-(1-methylindol-5-yl)-1H-benzimidazole is sourced from PubChem (CID 58318544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).