5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid

C22H21N3O4S — CID 135524028

IUPAC5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid
SMILESCCc1cc(-c2[nH][nH]c(=S)c2-c2ccc3c(c2)c(C)c(C)n3C(=O)O)c(O)cc1O
InChIInChI=1S/C22H21N3O4S/c1-4-12-7-15(18(27)9-17(12)26)20-19(21(30)24-23-20)13-5-6-16-14(8-13)10(2)11(3)25(16)22(28)29/h5-9,26-27H,4H2,1-3H3,(H,28,29)(H2,23,24,30)
InChIKeyGSXYVDBLHKBPPY-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.48
Rot. Bonds3

About 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid

5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid (PubChem CID 135524028) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid.

Molecular Properties

Compound Name5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid
PubChem CID135524028
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid
SMILESCCc1cc(-c2[nH][nH]c(=S)c2-c2ccc3c(c2)c(C)c(C)n3C(=O)O)c(O)cc1O
InChIInChI=1S/C22H21N3O4S/c1-4-12-7-15(18(27)9-17(12)26)20-19(21(30)24-23-20)13-5-6-16-14(8-13)10(2)11(3)25(16)22(28)29/h5-9,26-27H,4H2,1-3H3,(H,28,29)(H2,23,24,30)
InChIKeyGSXYVDBLHKBPPY-UHFFFAOYSA-N
XLogP5.48
TPSA114.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione
CID 135524070
3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
CID 123285399
5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane
CID 143412333
5-ethyl-3-methyl-6-(1,2,3-trimethylindol-5-yl)-1H-pyridin-2-one
CID 144545870
4-ethyl-6-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
CID 135567427
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride
CID 173095749
5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 68858969
2-ethyl-4-[10-(3-ethyl-4-hydroxyphenyl)anthracen-9-yl]phenol
CID 151136569
5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(3-ethyl-1-methylindol-5-yl)-1H-imidazole-2-thione
CID 123457897
3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate
CID 5191529
3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid
CID 4850913

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid?
The IUPAC name of 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid (CID 135524028) is 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid.
What is the SMILES notation for 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid?
The canonical SMILES for 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid is CCc1cc(-c2[nH][nH]c(=S)c2-c2ccc3c(c2)c(C)c(C)n3C(=O)O)c(O)cc1O.
What is the InChIKey of 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid?
The InChIKey is GSXYVDBLHKBPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-4-12-7-15(18(27)9-17(12)26)20-19(21(30)24-23-20)13-5-6-16-14(8-13)10(2)11(3)25(16)22(28)29/h5-9,26-27H,4H2,1-3H3,(H,28,29)(H2,23,24,30).
What are the key properties of 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid?
5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 5.48, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid is sourced from PubChem (CID 135524028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).