5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C25H19ClFN3O4 — CID 45256692

IUPAC5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H19ClFN3O4/c1-13-2-3-15(9-16(13)24(32)33)34-25-28-21-10-17(19(26)11-22(21)29-25)18-8-14-4-5-30(6-7-31)23(14)12-20(18)27/h2-5,8-12,31H,6-7H2,1H3,(H,28,29)(H,32,33)
InChIKeyAOQDJUCJYGWFNA-UHFFFAOYSA-N
MW479.90 g/mol
LogP5.77
Rot. Bonds6

About 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 45256692) has the molecular formula C25H19ClFN3O4 and a molecular weight of 479.90 g/mol. Its IUPAC name is 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID45256692
Molecular FormulaC25H19ClFN3O4
Molecular Weight479.90 g/mol
Exact Mass479.10
IUPAC Name5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H19ClFN3O4/c1-13-2-3-15(9-16(13)24(32)33)34-25-28-21-10-17(19(26)11-22(21)29-25)18-8-14-4-5-30(6-7-31)23(14)12-20(18)27/h2-5,8-12,31H,6-7H2,1H3,(H,28,29)(H,32,33)
InChIKeyAOQDJUCJYGWFNA-UHFFFAOYSA-N
XLogP5.77
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.90
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-((6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256693
5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 118053829
5-((6-([1,1'-biphenyl]-4-yl)-5-chloro-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256689
5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267750
5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 70903174
US9732075, Example 5.296
CID 118127015
US9732075, Example 5.301
CID 118127634
US9732075, Example 5.297
CID 118128179
[3-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1-ethylindol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145986546
[3-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1-methylindol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145991765
5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide
CID 134263414
5-({6-chloro-5-[(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl}oxy)-2-methylbenzoic acid
CID 45256862

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 45256692) is 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is AOQDJUCJYGWFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O4/c1-13-2-3-15(9-16(13)24(32)33)34-25-28-21-10-17(19(26)11-22(21)29-25)18-8-14-4-5-30(6-7-31)23(14)12-20(18)27/h2-5,8-12,31H,6-7H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 479.90 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 45256692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).