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

C24H18ClN3O3 — CID 59267501

IUPAC3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1c(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cccc1C(=O)O
InChIInChI=1S/C24H18ClN3O3/c1-13-16(23(29)30)4-3-5-22(13)31-24-26-19-11-17(18(25)12-20(19)27-24)14-6-7-21-15(10-14)8-9-28(21)2/h3-12H,1-2H3,(H,26,27)(H,29,30)
InChIKeyOTZKKMSXQIGHET-UHFFFAOYSA-N
MW431.88 g/mol
LogP6.17
Rot. Bonds4

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

3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267501) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267501
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC Name3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1c(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cccc1C(=O)O
InChIInChI=1S/C24H18ClN3O3/c1-13-16(23(29)30)4-3-5-22(13)31-24-26-19-11-17(18(25)12-20(19)27-24)14-6-7-21-15(10-14)8-9-28(21)2/h3-12H,1-2H3,(H,26,27)(H,29,30)
InChIKeyOTZKKMSXQIGHET-UHFFFAOYSA-N
XLogP6.17
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267501) is 3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1c(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cccc1C(=O)O.
What is the InChIKey of 3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is OTZKKMSXQIGHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c1-13-16(23(29)30)4-3-5-22(13)31-24-26-19-11-17(18(25)12-20(19)27-24)14-6-7-21-15(10-14)8-9-28(21)2/h3-12H,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 431.88 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).