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

C27H18ClF3N4O5 — CID 171932838

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

5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171932838) 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-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171932838
• Molecular Formula: C27H18ClF3N4O5
• Molecular Weight: 570.91 g/mol
• Exact Mass: 570.09
• IUPAC Name: 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(Oc2nc3cc(-c4ccc5c(c4)c(C#N)cn5C)c(Cl)cc3[nH]2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: 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)
• InChIKey: RFLILRWYVQHLHI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.91
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid (CID 171932838) is 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(Oc2nc3cc(-c4ccc5c(c4)c(C#N)cn5C)c(Cl)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-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?

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-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?

5-[[6-chloro-5-(3-cyano-1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 570.91 g/mol, XLogP of 6.68, 4 rotatable bonds, 3 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-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).