4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid

C27H16ClF3N2O3S — CID 118274978

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid
SMILESCc1cc(-c2ccc3c(-c4ccc(C(=O)O)cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)cs1
InChIInChI=1S/C27H16ClF3N2O3S/c1-14-11-18(13-37-14)17-9-10-19-22(12-17)33(32-24(19)15-5-7-16(8-6-15)26(35)36)25(34)23-20(27(29,30)31)3-2-4-21(23)28/h2-13H,1H3,(H,35,36)
InChIKeyCXGHMXSAPRQXIK-UHFFFAOYSA-N
MW540.95 g/mol
LogP7.80
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid (PubChem CID 118274978) has the molecular formula C27H16ClF3N2O3S and a molecular weight of 540.95 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid
PubChem CID118274978
Molecular FormulaC27H16ClF3N2O3S
Molecular Weight540.95 g/mol
Exact Mass540.05
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid
SMILESCc1cc(-c2ccc3c(-c4ccc(C(=O)O)cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)cs1
InChIInChI=1S/C27H16ClF3N2O3S/c1-14-11-18(13-37-14)17-9-10-19-22(12-17)33(32-24(19)15-5-7-16(8-6-15)26(35)36)25(34)23-20(27(29,30)31)3-2-4-21(23)28/h2-13H,1H3,(H,35,36)
InChIKeyCXGHMXSAPRQXIK-UHFFFAOYSA-N
XLogP7.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.95
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid (CID 118274978) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid is Cc1cc(-c2ccc3c(-c4ccc(C(=O)O)cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)cs1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid?
The InChIKey is CXGHMXSAPRQXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF3N2O3S/c1-14-11-18(13-37-14)17-9-10-19-22(12-17)33(32-24(19)15-5-7-16(8-6-15)26(35)36)25(34)23-20(27(29,30)31)3-2-4-21(23)28/h2-13H,1H3,(H,35,36).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid has a molecular weight of 540.95 g/mol, XLogP of 7.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methylthiophen-3-yl)indazol-3-yl]benzoic acid is sourced from PubChem (CID 118274978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).