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

C21H20FNO3S — CID 87990118

IUPAC2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C21H20FNO3S/c1-4-14(21(25)26)19-12(3)23(17-10-16(22)18(24)9-15(17)19)20(27)13-7-5-11(2)6-8-13/h5-10,14,24H,4H2,1-3H3,(H,25,26)
InChIKeyDKJIHCZLFRTVSS-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.90
Rot. Bonds4

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

2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid (PubChem CID 87990118) has the molecular formula C21H20FNO3S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid
PubChem CID87990118
Molecular FormulaC21H20FNO3S
Molecular Weight385.46 g/mol
Exact Mass385.11
IUPAC Name2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C21H20FNO3S/c1-4-14(21(25)26)19-12(3)23(17-10-16(22)18(24)9-15(17)19)20(27)13-7-5-11(2)6-8-13/h5-10,14,24H,4H2,1-3H3,(H,25,26)
InChIKeyDKJIHCZLFRTVSS-UHFFFAOYSA-N
XLogP4.90
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid
CID 87990126
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide
CID 91357277
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid
CID 87855137
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
propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91062954
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029121
2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanamide
CID 90943621
(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485260
2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-methylindol-3-yl]butanoic acid
CID 156877319
(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate
CID 154440389
propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487810

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid?
The IUPAC name of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid (CID 87990118) is 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid.
What is the SMILES notation for 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid?
The canonical SMILES for 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid is CCC(C(=O)O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(F)c(O)cc12.
What is the InChIKey of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid?
The InChIKey is DKJIHCZLFRTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3S/c1-4-14(21(25)26)19-12(3)23(17-10-16(22)18(24)9-15(17)19)20(27)13-7-5-11(2)6-8-13/h5-10,14,24H,4H2,1-3H3,(H,25,26).
What are the key properties of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid?
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid has a molecular weight of 385.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid is sourced from PubChem (CID 87990118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).