propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate

C22H22FNO3S — CID 91062954

IUPACpropyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
SMILESCCCOC(=O)Cc1c(C)n(C(=S)c2ccc(C)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H22FNO3S/c1-4-9-27-21(26)11-16-14(3)24(19-12-18(23)20(25)10-17(16)19)22(28)15-7-5-13(2)6-8-15/h5-8,10,12,25H,4,9,11H2,1-3H3
InChIKeyCYXBXOLXCITUHZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.82
Rot. Bonds5

About propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate

propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate (PubChem CID 91062954) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
PubChem CID91062954
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Namepropyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
SMILESCCCOC(=O)Cc1c(C)n(C(=S)c2ccc(C)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H22FNO3S/c1-4-9-27-21(26)11-16-14(3)24(19-12-18(23)20(25)10-17(16)19)22(28)15-7-5-13(2)6-8-15/h5-8,10,12,25H,4,9,11H2,1-3H3
InChIKeyCYXBXOLXCITUHZ-UHFFFAOYSA-N
XLogP4.82
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91308619
2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 87854184
3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid
CID 87990180
ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91410763
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide
CID 91357277
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid
CID 87990118
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 90753955
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid
CID 87990126
cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91047057
ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91121538
tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91458818
butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91396140

Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate?
The IUPAC name of propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate (CID 91062954) is propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate.
What is the SMILES notation for propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate?
The canonical SMILES for propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate is CCCOC(=O)Cc1c(C)n(C(=S)c2ccc(C)cc2)c2cc(F)c(O)cc12.
What is the InChIKey of propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate?
The InChIKey is CYXBXOLXCITUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-4-9-27-21(26)11-16-14(3)24(19-12-18(23)20(25)10-17(16)19)22(28)15-7-5-13(2)6-8-15/h5-8,10,12,25H,4,9,11H2,1-3H3.
What are the key properties of propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate?
propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate has a molecular weight of 399.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate is sourced from PubChem (CID 91062954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).