5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid

C25H20ClN3O3 — CID 59267486

IUPAC5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid
SMILESCc1cc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc(C(=O)O)c1C
InChIInChI=1S/C25H20ClN3O3/c1-13-8-17(10-18(14(13)2)24(30)31)32-25-27-21-11-19(20(26)12-22(21)28-25)15-4-5-23-16(9-15)6-7-29(23)3/h4-12H,1-3H3,(H,27,28)(H,30,31)
InChIKeyRSKMMGXOUQPZQX-UHFFFAOYSA-N
MW445.91 g/mol
LogP6.48
Rot. Bonds4

About 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid

5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid (PubChem CID 59267486) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid
PubChem CID59267486
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid
SMILESCc1cc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc(C(=O)O)c1C
InChIInChI=1S/C25H20ClN3O3/c1-13-8-17(10-18(14(13)2)24(30)31)32-25-27-21-11-19(20(26)12-22(21)28-25)15-4-5-23-16(9-15)6-7-29(23)3/h4-12H,1-3H3,(H,27,28)(H,30,31)
InChIKeyRSKMMGXOUQPZQX-UHFFFAOYSA-N
XLogP6.48
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid (CID 59267486) is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid is Cc1cc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc(C(=O)O)c1C.
What is the InChIKey of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid?
The InChIKey is RSKMMGXOUQPZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-13-8-17(10-18(14(13)2)24(30)31)32-25-27-21-11-19(20(26)12-22(21)28-25)15-4-5-23-16(9-15)6-7-29(23)3/h4-12H,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid?
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid has a molecular weight of 445.91 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 59267486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).