methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate

C25H19F2N3O3 — CID 68659475

IUPACmethyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)ccc1C
InChIInChI=1S/C25H19F2N3O3/c1-13-4-6-16(11-17(13)24(31)32-3)33-25-28-19-12-18(26)21(22(27)23(19)29-25)15-5-7-20-14(10-15)8-9-30(20)2/h4-12H,1-3H3,(H,28,29)
InChIKeyIXTUJJFREFOJEB-UHFFFAOYSA-N
MW447.44 g/mol
LogP5.89
Rot. Bonds4

About methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate

methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (PubChem CID 68659475) has the molecular formula C25H19F2N3O3 and a molecular weight of 447.44 g/mol. Its IUPAC name is methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
PubChem CID68659475
Molecular FormulaC25H19F2N3O3
Molecular Weight447.44 g/mol
Exact Mass447.14
IUPAC Namemethyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)ccc1C
InChIInChI=1S/C25H19F2N3O3/c1-13-4-6-16(11-17(13)24(31)32-3)33-25-28-19-12-18(26)21(22(27)23(19)29-25)15-5-7-20-14(10-15)8-9-30(20)2/h4-12H,1-3H3,(H,28,29)
InChIKeyIXTUJJFREFOJEB-UHFFFAOYSA-N
XLogP5.89
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The IUPAC name of methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (CID 68659475) is methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is COC(=O)c1cc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)ccc1C.
What is the InChIKey of methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The InChIKey is IXTUJJFREFOJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3/c1-13-4-6-16(11-17(13)24(31)32-3)33-25-28-19-12-18(26)21(22(27)23(19)29-25)15-5-7-20-14(10-15)8-9-30(20)2/h4-12H,1-3H3,(H,28,29).
What are the key properties of methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate has a molecular weight of 447.44 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is sourced from PubChem (CID 68659475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).