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

C23H23FN2O4S — CID 87854184

IUPAC2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(C(=S)n2c(C)c(CC(=O)NC(C)(C)C(=O)O)c3cc(O)c(F)cc32)cc1
InChIInChI=1S/C23H23FN2O4S/c1-12-5-7-14(8-6-12)21(31)26-13(2)15(10-20(28)25-23(3,4)22(29)30)16-9-19(27)17(24)11-18(16)26/h5-9,11,27H,10H2,1-4H3,(H,25,28)(H,29,30)
InChIKeyABVDEZFRHJVRIA-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.85
Rot. Bonds5

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

2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 87854184) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid
PubChem CID87854184
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Name2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(C(=S)n2c(C)c(CC(=O)NC(C)(C)C(=O)O)c3cc(O)c(F)cc32)cc1
InChIInChI=1S/C23H23FN2O4S/c1-12-5-7-14(8-6-12)21(31)26-13(2)15(10-20(28)25-23(3,4)22(29)30)16-9-19(27)17(24)11-18(16)26/h5-9,11,27H,10H2,1-4H3,(H,25,28)(H,29,30)
InChIKeyABVDEZFRHJVRIA-UHFFFAOYSA-N
XLogP3.85
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid (CID 87854184) is 2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid is Cc1ccc(C(=S)n2c(C)c(CC(=O)NC(C)(C)C(=O)O)c3cc(O)c(F)cc32)cc1.
What is the InChIKey of 2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is ABVDEZFRHJVRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S/c1-12-5-7-14(8-6-12)21(31)26-13(2)15(10-20(28)25-23(3,4)22(29)30)16-9-19(27)17(24)11-18(16)26/h5-9,11,27H,10H2,1-4H3,(H,25,28)(H,29,30).
What are the key properties of 2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid?
2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 442.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 87854184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).