ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

C20H16F3NO4 — CID 91410763

IUPACethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C20H16F3NO4/c1-3-28-19(26)8-12-10(2)24(17-9-16(23)18(25)7-13(12)17)20(27)11-4-5-14(21)15(22)6-11/h4-7,9,25H,3,8H2,1-2H3
InChIKeyMZFUVNPKEMUYAT-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.87
Rot. Bonds4

About ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 91410763) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID91410763
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Nameethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C20H16F3NO4/c1-3-28-19(26)8-12-10(2)24(17-9-16(23)18(25)7-13(12)17)20(27)11-4-5-14(21)15(22)6-11/h4-7,9,25H,3,8H2,1-2H3
InChIKeyMZFUVNPKEMUYAT-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

Analyze ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91396140
cyclopentyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 90925820
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91390826
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91308619
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 87855003
tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91458818
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602
methyl 2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91513909
ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91121538
cyclobutyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91054954
tert-butyl 2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetate
CID 91005179
propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91062954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 91410763) is ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is CCOC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)cc12.
What is the InChIKey of ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is MZFUVNPKEMUYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-3-28-19(26)8-12-10(2)24(17-9-16(23)18(25)7-13(12)17)20(27)11-4-5-14(21)15(22)6-11/h4-7,9,25H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
ethyl 2-[1-(3,4-difluorobenzoyl)-6-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)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 91410763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).