5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

C27H18ClF3N4O5 — CID 68659682

IUPAC5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc5c(c4)c(C#N)cn5C)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H17ClN4O3.C2HF3O2/c1-13-3-5-16(8-17(13)24(31)32)33-25-28-21-9-18(20(26)10-22(21)29-25)14-4-6-23-19(7-14)15(11-27)12-30(23)2;3-2(4,5)1(6)7/h3-10,12H,1-2H3,(H,28,29)(H,31,32);(H,6,7)
InChIKeyRFLILRWYVQHLHI-UHFFFAOYSA-N
MW570.91 g/mol
LogP4.76
Rot. Bonds4

About 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (PubChem CID 68659682) has the molecular formula C27H18ClF3N4O5 and a molecular weight of 570.91 g/mol. Its IUPAC name is 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
PubChem CID68659682
Molecular FormulaC27H18ClF3N4O5
Molecular Weight570.91 g/mol
Exact Mass570.09
IUPAC Name5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc5c(c4)c(C#N)cn5C)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H17ClN4O3.C2HF3O2/c1-13-3-5-16(8-17(13)24(31)32)33-25-28-21-9-18(20(26)10-22(21)29-25)14-4-6-23-19(7-14)15(11-27)12-30(23)2;3-2(4,5)1(6)7/h3-10,12H,1-2H3,(H,28,29)(H,31,32);(H,6,7)
InChIKeyRFLILRWYVQHLHI-UHFFFAOYSA-N
XLogP4.76
TPSA145.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.91
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-((6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256693
5-((6-([1,1'-biphenyl]-4-yl)-5-chloro-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256689
5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 70903174
US9732075, Example 5.307
CID 118127230
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-[6-fluoro-1-(2-hydroxyethyl)-1H-indol-5-yl]-1H-benzimidazol-2-yl}oxy)-2-methylbenzoic acid
CID 45256692
5-({6-chloro-5-[(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl}oxy)-2-methylbenzoic acid
CID 45256862
5-[4,6-Difluoro-5-(1-methyl-1H-indol-5-yl)-1H-benzoimidazol-2-yloxy]-2-methyl-benzoic acid
CID 45256863
5-{[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy}-2-methylbenzoic acid
CID 45256864
2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol
CID 58318578
5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
CID 59267455
methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
CID 59267461

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (CID 68659682) is 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is Cc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc5c(c4)c(C#N)cn5C)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The InChIKey is RFLILRWYVQHLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O3.C2HF3O2/c1-13-3-5-16(8-17(13)24(31)32)33-25-28-21-9-18(20(26)10-22(21)29-25)14-4-6-23-19(7-14)15(11-27)12-30(23)2;3-2(4,5)1(6)7/h3-10,12H,1-2H3,(H,28,29)(H,31,32);(H,6,7).
What are the key properties of 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate has a molecular weight of 570.91 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 68659682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).