2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid

C20H15F4NO4 — CID 18453961

IUPAC2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(C(F)(F)F)cc3)c2cc1F
InChIInChI=1S/C20H15F4NO4/c1-10-13(8-18(26)27)14-7-17(29-2)15(21)9-16(14)25(10)19(28)11-3-5-12(6-4-11)20(22,23)24/h3-7,9H,8H2,1-2H3,(H,26,27)
InChIKeyJQIOTRMIWOKOCA-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.43
Rot. Bonds4

About 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid

2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid (PubChem CID 18453961) has the molecular formula C20H15F4NO4 and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
PubChem CID18453961
Molecular FormulaC20H15F4NO4
Molecular Weight409.34 g/mol
Exact Mass409.09
IUPAC Name2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(C(F)(F)F)cc3)c2cc1F
InChIInChI=1S/C20H15F4NO4/c1-10-13(8-18(26)27)14-7-17(29-2)15(21)9-16(14)25(10)19(28)11-3-5-12(6-4-11)20(22,23)24/h3-7,9H,8H2,1-2H3,(H,26,27)
InChIKeyJQIOTRMIWOKOCA-UHFFFAOYSA-N
XLogP4.43
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
CID 18453950
2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453572
N-butyl-2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetamide
CID 69487191
2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-N-ethylacetamide
CID 69488215
propan-2-yl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 90827726
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 90753955
tert-butyl 2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetate
CID 91005179
2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 87855138
2-[1-(cyclobutanecarbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 67243595
2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69487790
[3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone
CID 90928859
2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 89140604

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid (CID 18453961) is 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(C(F)(F)F)cc3)c2cc1F.
What is the InChIKey of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
The InChIKey is JQIOTRMIWOKOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO4/c1-10-13(8-18(26)27)14-7-17(29-2)15(21)9-16(14)25(10)19(28)11-3-5-12(6-4-11)20(22,23)24/h3-7,9H,8H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid has a molecular weight of 409.34 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).