3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione

C26H31N3O2S — CID 123285399

IUPAC3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
SMILESCCCn1c(C)c(C)c2cc(-n3c(-c4cc(CC)c(O)cc4O)c(CC)[nH]c3=S)ccc21
InChIInChI=1S/C26H31N3O2S/c1-6-11-28-16(5)15(4)19-13-18(9-10-22(19)28)29-25(21(8-3)27-26(29)32)20-12-17(7-2)23(30)14-24(20)31/h9-10,12-14,30-31H,6-8,11H2,1-5H3,(H,27,32)
InChIKeyGGBKPCDPTWUJSZ-UHFFFAOYSA-N
MW449.62 g/mol
LogP6.72
Rot. Bonds6

About 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione

3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione (PubChem CID 123285399) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
PubChem CID123285399
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
SMILESCCCn1c(C)c(C)c2cc(-n3c(-c4cc(CC)c(O)cc4O)c(CC)[nH]c3=S)ccc21
InChIInChI=1S/C26H31N3O2S/c1-6-11-28-16(5)15(4)19-13-18(9-10-22(19)28)29-25(21(8-3)27-26(29)32)20-12-17(7-2)23(30)14-24(20)31/h9-10,12-14,30-31H,6-8,11H2,1-5H3,(H,27,32)
InChIKeyGGBKPCDPTWUJSZ-UHFFFAOYSA-N
XLogP6.72
TPSA66.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione (CID 123285399) is 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione is CCCn1c(C)c(C)c2cc(-n3c(-c4cc(CC)c(O)cc4O)c(CC)[nH]c3=S)ccc21.
What is the InChIKey of 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione?
The InChIKey is GGBKPCDPTWUJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-6-11-28-16(5)15(4)19-13-18(9-10-22(19)28)29-25(21(8-3)27-26(29)32)20-12-17(7-2)23(30)14-24(20)31/h9-10,12-14,30-31H,6-8,11H2,1-5H3,(H,27,32).
What are the key properties of 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione?
3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione has a molecular weight of 449.62 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 123285399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).