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

C25H17ClF3N3O3 — CID 59267741

IUPAC5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(F)(F)F)c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H17ClF3N3O3/c1-13-2-4-16(9-17(13)23(33)34)35-24-30-20-10-18(19(26)11-21(20)31-24)14-3-5-22-15(8-14)6-7-32(22)12-25(27,28)29/h2-11H,12H2,1H3,(H,30,31)(H,33,34)
InChIKeyDOUDEPLILYMPLC-UHFFFAOYSA-N
MW499.88 g/mol
LogP7.20
Rot. Bonds5

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

5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267741) has the molecular formula C25H17ClF3N3O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is 5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267741
Molecular FormulaC25H17ClF3N3O3
Molecular Weight499.88 g/mol
Exact Mass499.09
IUPAC Name5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(F)(F)F)c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H17ClF3N3O3/c1-13-2-4-16(9-17(13)23(33)34)35-24-30-20-10-18(19(26)11-21(20)31-24)14-3-5-22-15(8-14)6-7-32(22)12-25(27,28)29/h2-11H,12H2,1H3,(H,30,31)(H,33,34)
InChIKeyDOUDEPLILYMPLC-UHFFFAOYSA-N
XLogP7.20
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267741) is 5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(F)(F)F)c4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is DOUDEPLILYMPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O3/c1-13-2-4-16(9-17(13)23(33)34)35-24-30-20-10-18(19(26)11-21(20)31-24)14-3-5-22-15(8-14)6-7-32(22)12-25(27,28)29/h2-11H,12H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 499.88 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).