ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

C20H16F3NO4 — CID 91390826

IUPACethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C20H16F3NO4/c1-3-28-17(26)9-12-10(2)24(15-6-7-16(25)19(23)18(12)15)20(27)11-4-5-13(21)14(22)8-11/h4-8,25H,3,9H2,1-2H3
InChIKeyUMOVUSGBOWZRRJ-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.87
Rot. Bonds4

About ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 91390826) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID91390826
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Nameethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C20H16F3NO4/c1-3-28-17(26)9-12-10(2)24(15-6-7-16(25)19(23)18(12)15)20(27)11-4-5-13(21)14(22)8-11/h4-8,25H,3,9H2,1-2H3
InChIKeyUMOVUSGBOWZRRJ-UHFFFAOYSA-N
XLogP3.87
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91410763
N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485210
2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid
CID 87854182
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide
CID 87893322
ethyl 2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91084990
[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 158982314
2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 59029135
methyl 2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91513909
tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 91501750
butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91396140
propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 90945417

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 91390826) is ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is CCOC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12.
What is the InChIKey of ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is UMOVUSGBOWZRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-3-28-17(26)9-12-10(2)24(15-6-7-16(25)19(23)18(12)15)20(27)11-4-5-13(21)14(22)8-11/h4-8,25H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 391.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 91390826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).