tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate

C22H31N5O4S2 — CID 141477251

IUPACtert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)c(/N=N/C(=S)SC)c(O)n2CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31N5O4S2/c1-22(2,3)31-21(29)26-11-8-25(9-12-26)10-13-27-17-7-6-15(30-4)14-16(17)18(19(27)28)23-24-20(32)33-5/h6-7,14,28H,8-13H2,1-5H3/b24-23+
InChIKeyGNDWQZWFSCSHNO-WCWDXBQESA-N
MW493.66 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 141477251) has the molecular formula C22H31N5O4S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID141477251
Molecular FormulaC22H31N5O4S2
Molecular Weight493.66 g/mol
Exact Mass493.18
IUPAC Nametert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)c(/N=N/C(=S)SC)c(O)n2CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31N5O4S2/c1-22(2,3)31-21(29)26-11-8-25(9-12-26)10-13-27-17-7-6-15(30-4)14-16(17)18(19(27)28)23-24-20(32)33-5/h6-7,14,28H,8-13H2,1-5H3/b24-23+
InChIKeyGNDWQZWFSCSHNO-WCWDXBQESA-N
XLogP4.64
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate
CID 141477245
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532
2-hydroxy-N-(2-hydroxy-5-methoxy-1-propylindol-3-yl)iminobenzamide
CID 4505477
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
CID 111070918
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-4-methylbenzamide
CID 4504817
N-[2-hydroxy-5-methoxy-1-(3-methylbutyl)indol-3-yl]iminobenzamide
CID 4507272
[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea
CID 135437813
methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate
CID 141477259
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate (CID 141477251) is tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate is COc1ccc2c(c1)c(/N=N/C(=S)SC)c(O)n2CCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is GNDWQZWFSCSHNO-WCWDXBQESA-N. The full InChI is InChI=1S/C22H31N5O4S2/c1-22(2,3)31-21(29)26-11-8-25(9-12-26)10-13-27-17-7-6-15(30-4)14-16(17)18(19(27)28)23-24-20(32)33-5/h6-7,14,28H,8-13H2,1-5H3/b24-23+.
What are the key properties of tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 493.66 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 141477251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).