5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione

C20H20IN3O2S — CID 143232512

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione
SMILESCC(C)c1cc(C2=INC(=S)N2c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C20H20IN3O2S/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
InChIKeyUGXNGBVRNGTITQ-UHFFFAOYSA-N
MW493.37 g/mol
LogP4.47
Rot. Bonds3

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione (PubChem CID 143232512) has the molecular formula C20H20IN3O2S and a molecular weight of 493.37 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione
PubChem CID143232512
Molecular FormulaC20H20IN3O2S
Molecular Weight493.37 g/mol
Exact Mass493.03
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione
SMILESCC(C)c1cc(C2=INC(=S)N2c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C20H20IN3O2S/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
InChIKeyUGXNGBVRNGTITQ-UHFFFAOYSA-N
XLogP4.47
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione
CID 135524045
4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol
CID 135524044
4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol
CID 136603143
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 135971886
4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride
CID 173052265
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one
CID 138526263
2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one
CID 168784591
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione
CID 123604031
sodium;hydride;[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
CID 173008682
[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135971850

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione (CID 143232512) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione is CC(C)c1cc(C2=INC(=S)N2c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione?
The InChIKey is UGXNGBVRNGTITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O2S/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione has a molecular weight of 493.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione is sourced from PubChem (CID 143232512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).