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

C21H16F5NO5 — CID 18453950

IUPAC2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)C(F)F)cc3)c2cc1F
InChIInChI=1S/C21H16F5NO5/c1-10-13(8-18(28)29)14-7-17(31-2)15(22)9-16(14)27(10)19(30)11-3-5-12(6-4-11)32-21(25,26)20(23)24/h3-7,9,20H,8H2,1-2H3,(H,28,29)
InChIKeyYLKWTJHMHFUPDI-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.65
Rot. Bonds7

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

2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid (PubChem CID 18453950) has the molecular formula C21H16F5NO5 and a molecular weight of 457.35 g/mol. Its IUPAC name is 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
PubChem CID18453950
Molecular FormulaC21H16F5NO5
Molecular Weight457.35 g/mol
Exact Mass457.09
IUPAC Name2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)C(F)F)cc3)c2cc1F
InChIInChI=1S/C21H16F5NO5/c1-10-13(8-18(28)29)14-7-17(31-2)15(22)9-16(14)27(10)19(30)11-3-5-12(6-4-11)32-21(25,26)20(23)24/h3-7,9,20H,8H2,1-2H3,(H,28,29)
InChIKeyYLKWTJHMHFUPDI-UHFFFAOYSA-N
XLogP4.65
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 18453961
2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453572
2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 91157519
2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453578
propan-2-yl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 90827726
2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69487790
2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 87855138
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
CID 11224105
2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid
CID 18453965
2-[1-(cyclobutanecarbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 67243595
[3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone
CID 90928859
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid (CID 18453950) is 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)C(F)F)cc3)c2cc1F.
What is the InChIKey of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
The InChIKey is YLKWTJHMHFUPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO5/c1-10-13(8-18(28)29)14-7-17(31-2)15(22)9-16(14)27(10)19(30)11-3-5-12(6-4-11)32-21(25,26)20(23)24/h3-7,9,20H,8H2,1-2H3,(H,28,29).
What are the key properties of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid has a molecular weight of 457.35 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).