methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate

C17H22N4O2S2 — CID 141477245

IUPACmethyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate
SMILESCOc1ccc2c(c1)c(/N=N/C(=S)SC)c(O)n2CCN1CCCC1
InChIInChI=1S/C17H22N4O2S2/c1-23-12-5-6-14-13(11-12)15(18-19-17(24)25-2)16(22)21(14)10-9-20-7-3-4-8-20/h5-6,11,22H,3-4,7-10H2,1-2H3/b19-18+
InChIKeyCENMSRCAKYGZKO-VHEBQXMUSA-N
MW378.52 g/mol
LogP4.18
Rot. Bonds5

About methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate

methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate (PubChem CID 141477245) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate.

Molecular Properties

Compound Namemethyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate
PubChem CID141477245
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Namemethyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate
SMILESCOc1ccc2c(c1)c(/N=N/C(=S)SC)c(O)n2CCN1CCCC1
InChIInChI=1S/C17H22N4O2S2/c1-23-12-5-6-14-13(11-12)15(18-19-17(24)25-2)16(22)21(14)10-9-20-7-3-4-8-20/h5-6,11,22H,3-4,7-10H2,1-2H3/b19-18+
InChIKeyCENMSRCAKYGZKO-VHEBQXMUSA-N
XLogP4.18
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate
CID 141477251
methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
CID 141477241
methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate
CID 141477259
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)iminopentanamide
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[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea
CID 135437813
methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
CID 141477237
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
2-hydroxy-N-(2-hydroxy-5-methoxy-1-propylindol-3-yl)iminobenzamide
CID 4505477
1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
N-[2-hydroxy-5-methoxy-1-(3-methylbutyl)indol-3-yl]iminobenzamide
CID 4507272
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-4-methylbenzamide
CID 4504817
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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate?
The IUPAC name of methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate (CID 141477245) is methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate.
What is the SMILES notation for methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate?
The canonical SMILES for methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate is COc1ccc2c(c1)c(/N=N/C(=S)SC)c(O)n2CCN1CCCC1.
What is the InChIKey of methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate?
The InChIKey is CENMSRCAKYGZKO-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-23-12-5-6-14-13(11-12)15(18-19-17(24)25-2)16(22)21(14)10-9-20-7-3-4-8-20/h5-6,11,22H,3-4,7-10H2,1-2H3/b19-18+.
What are the key properties of methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate?
methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate has a molecular weight of 378.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate is sourced from PubChem (CID 141477245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).