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

C23H17FN4O3 — CID 165089637

IUPAC2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
SMILESCn1ccc2cc(-c3cc4nc(Oc5ccc(N)c(C(=O)O)c5)[nH]c4cc3F)ccc21
InChIInChI=1S/C23H17FN4O3/c1-28-7-6-13-8-12(2-5-21(13)28)15-10-19-20(11-17(15)24)27-23(26-19)31-14-3-4-18(25)16(9-14)22(29)30/h2-11H,25H2,1H3,(H,26,27)(H,29,30)
InChIKeyWMEOEEPYXGAQMX-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.93
Rot. Bonds4

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

2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid (PubChem CID 165089637) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is 2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
PubChem CID165089637
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
SMILESCn1ccc2cc(-c3cc4nc(Oc5ccc(N)c(C(=O)O)c5)[nH]c4cc3F)ccc21
InChIInChI=1S/C23H17FN4O3/c1-28-7-6-13-8-12(2-5-21(13)28)15-10-19-20(11-17(15)24)27-23(26-19)31-14-3-4-18(25)16(9-14)22(29)30/h2-11H,25H2,1H3,(H,26,27)(H,29,30)
InChIKeyWMEOEEPYXGAQMX-UHFFFAOYSA-N
XLogP4.93
TPSA106.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 59267650
N-(2-aminoethyl)-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzamide
CID 172580306
5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267575
5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid
CID 59267838
5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-N-hydroxy-2-methylbenzamide;5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 162184758
[3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid
CID 46195100
5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267460
5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267744
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide
CID 176557442
1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
CID 59267709
5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 45256862
5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267632

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
The IUPAC name of 2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid (CID 165089637) is 2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid.
What is the SMILES notation for 2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
The canonical SMILES for 2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid is Cn1ccc2cc(-c3cc4nc(Oc5ccc(N)c(C(=O)O)c5)[nH]c4cc3F)ccc21.
What is the InChIKey of 2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
The InChIKey is WMEOEEPYXGAQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c1-28-7-6-13-8-12(2-5-21(13)28)15-10-19-20(11-17(15)24)27-23(26-19)31-14-3-4-18(25)16(9-14)22(29)30/h2-11H,25H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid has a molecular weight of 416.41 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid is sourced from PubChem (CID 165089637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).