tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate

C17H19N3O4S — CID 90191188

IUPACtert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(O)C2NC(=S)NC2=O)c2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-17(2,3)24-16(23)20-8-10(9-6-4-5-7-11(9)20)13(21)12-14(22)19-15(25)18-12/h4-8,12-13,21H,1-3H3,(H2,18,19,22,25)
InChIKeyAPNBHJZZJGIVDT-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate

tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate (PubChem CID 90191188) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate
PubChem CID90191188
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nametert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(O)C2NC(=S)NC2=O)c2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-17(2,3)24-16(23)20-8-10(9-6-4-5-7-11(9)20)13(21)12-14(22)19-15(25)18-12/h4-8,12-13,21H,1-3H3,(H2,18,19,22,25)
InChIKeyAPNBHJZZJGIVDT-UHFFFAOYSA-N
XLogP1.83
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
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tert-butyl 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)indole-1-carboxylate
CID 165124460
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
CID 163971727
CID 163971727
tert-butyl 3-formylindole-1-carboxylate
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CID 71540334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate (CID 90191188) is tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(O)C2NC(=S)NC2=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate?
The InChIKey is APNBHJZZJGIVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-17(2,3)24-16(23)20-8-10(9-6-4-5-7-11(9)20)13(21)12-14(22)19-15(25)18-12/h4-8,12-13,21H,1-3H3,(H2,18,19,22,25).
What are the key properties of tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate?
tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 90191188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).