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

C22H21FN2O4S — CID 87990180

IUPAC3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid
SMILESCc1ccc(C(=S)n2c(C)c(CC(=O)NCCC(=O)O)c3cc(O)c(F)cc32)cc1
InChIInChI=1S/C22H21FN2O4S/c1-12-3-5-14(6-4-12)22(30)25-13(2)15(10-20(27)24-8-7-21(28)29)16-9-19(26)17(23)11-18(16)25/h3-6,9,11,26H,7-8,10H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyNNVRKDGNCUEOGS-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.46
Rot. Bonds6

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

3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid (PubChem CID 87990180) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid
PubChem CID87990180
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid
SMILESCc1ccc(C(=S)n2c(C)c(CC(=O)NCCC(=O)O)c3cc(O)c(F)cc32)cc1
InChIInChI=1S/C22H21FN2O4S/c1-12-3-5-14(6-4-12)22(30)25-13(2)15(10-20(27)24-8-7-21(28)29)16-9-19(26)17(23)11-18(16)25/h3-6,9,11,26H,7-8,10H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyNNVRKDGNCUEOGS-UHFFFAOYSA-N
XLogP3.46
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69487257
2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 87854184
propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91062954
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid
CID 87990118
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid
CID 87990126
N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485228
3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487231
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide
CID 91357277
N-butyl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485095
3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propanoic acid
CID 110487520
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602
cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91047057

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid (CID 87990180) is 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid is Cc1ccc(C(=S)n2c(C)c(CC(=O)NCCC(=O)O)c3cc(O)c(F)cc32)cc1.
What is the InChIKey of 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid?
The InChIKey is NNVRKDGNCUEOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-12-3-5-14(6-4-12)22(30)25-13(2)15(10-20(27)24-8-7-21(28)29)16-9-19(26)17(23)11-18(16)25/h3-6,9,11,26H,7-8,10H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid?
3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 87990180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).