2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid

C23H15Cl2N3O3 — CID 59267650

IUPAC2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
SMILESCn1ccc2cc(-c3cc4nc(Oc5ccc(Cl)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21
InChIInChI=1S/C23H15Cl2N3O3/c1-28-7-6-13-8-12(2-5-21(13)28)15-10-19-20(11-18(15)25)27-23(26-19)31-14-3-4-17(24)16(9-14)22(29)30/h2-11H,1H3,(H,26,27)(H,29,30)
InChIKeyGDOVQGDFILEHBM-UHFFFAOYSA-N
MW452.30 g/mol
LogP6.52
Rot. Bonds4

About 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid

2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid (PubChem CID 59267650) has the molecular formula C23H15Cl2N3O3 and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
PubChem CID59267650
Molecular FormulaC23H15Cl2N3O3
Molecular Weight452.30 g/mol
Exact Mass451.05
IUPAC Name2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
SMILESCn1ccc2cc(-c3cc4nc(Oc5ccc(Cl)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21
InChIInChI=1S/C23H15Cl2N3O3/c1-28-7-6-13-8-12(2-5-21(13)28)15-10-19-20(11-18(15)25)27-23(26-19)31-14-3-4-17(24)16(9-14)22(29)30/h2-11H,1H3,(H,26,27)(H,29,30)
InChIKeyGDOVQGDFILEHBM-UHFFFAOYSA-N
XLogP6.52
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
The IUPAC name of 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid (CID 59267650) is 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
The canonical SMILES for 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid is Cn1ccc2cc(-c3cc4nc(Oc5ccc(Cl)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21.
What is the InChIKey of 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
The InChIKey is GDOVQGDFILEHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O3/c1-28-7-6-13-8-12(2-5-21(13)28)15-10-19-20(11-18(15)25)27-23(26-19)31-14-3-4-17(24)16(9-14)22(29)30/h2-11H,1H3,(H,26,27)(H,29,30).
What are the key properties of 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid has a molecular weight of 452.30 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid is sourced from PubChem (CID 59267650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).