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

C24H17F2N3O3 — CID 45256863

IUPAC5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H17F2N3O3/c1-12-3-5-15(10-16(12)23(30)31)32-24-27-18-11-17(25)20(21(26)22(18)28-24)14-4-6-19-13(9-14)7-8-29(19)2/h3-11H,1-2H3,(H,27,28)(H,30,31)
InChIKeyJMUKPJFSDCHARV-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.80
Rot. Bonds4

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

5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 45256863) has the molecular formula C24H17F2N3O3 and a molecular weight of 433.41 g/mol. Its IUPAC name is 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID45256863
Molecular FormulaC24H17F2N3O3
Molecular Weight433.41 g/mol
Exact Mass433.12
IUPAC Name5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H17F2N3O3/c1-12-3-5-15(10-16(12)23(30)31)32-24-27-18-11-17(25)20(21(26)22(18)28-24)14-4-6-19-13(9-14)7-8-29(19)2/h3-11H,1-2H3,(H,27,28)(H,30,31)
InChIKeyJMUKPJFSDCHARV-UHFFFAOYSA-N
XLogP5.80
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 45256863) is 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is JMUKPJFSDCHARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O3/c1-12-3-5-15(10-16(12)23(30)31)32-24-27-18-11-17(25)20(21(26)22(18)28-24)14-4-6-19-13(9-14)7-8-29(19)2/h3-11H,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 433.41 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 45256863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).