ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate

C25H29N5O4S — CID 135863233

IUPACethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2c(O)c(/N=N/C(=S)Nc3ccccc3OC)c3ccccc32)CC1
InChIInChI=1S/C25H29N5O4S/c1-3-34-24(32)17-12-14-29(15-13-17)16-30-20-10-6-4-8-18(20)22(23(30)31)27-28-25(35)26-19-9-5-7-11-21(19)33-2/h4-11,17,31H,3,12-16H2,1-2H3,(H,26,35)/b28-27+
InChIKeyDBKQHVIGBDWUIR-BYYHNAKLSA-N
MW495.61 g/mol
LogP5.07
Rot. Bonds7

About ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 135863233) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate
PubChem CID135863233
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Nameethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2c(O)c(/N=N/C(=S)Nc3ccccc3OC)c3ccccc32)CC1
InChIInChI=1S/C25H29N5O4S/c1-3-34-24(32)17-12-14-29(15-13-17)16-30-20-10-6-4-8-18(20)22(23(30)31)27-28-25(35)26-19-9-5-7-11-21(19)33-2/h4-11,17,31H,3,12-16H2,1-2H3,(H,26,35)/b28-27+
InChIKeyDBKQHVIGBDWUIR-BYYHNAKLSA-N
XLogP5.07
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
CID 4048737
ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
CID 135731034
1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 136754531
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-(2-methoxyanilino)acetamide
CID 3605087
1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea
CID 135863225
[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminourea
CID 4158642
N'-[2-hydroxy-1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]imino-N-(2-methoxyphenyl)oxamide
CID 2253515
2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
CID 135543875
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631
ethyl 1-[2-oxo-2-(2-prop-2-enoxyanilino)ethyl]piperidine-4-carboxylate
CID 54838112
ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
CID 135731078
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea
CID 4048734

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate (CID 135863233) is ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2c(O)c(/N=N/C(=S)Nc3ccccc3OC)c3ccccc32)CC1.
What is the InChIKey of ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is DBKQHVIGBDWUIR-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-3-34-24(32)17-12-14-29(15-13-17)16-30-20-10-6-4-8-18(20)22(23(30)31)27-28-25(35)26-19-9-5-7-11-21(19)33-2/h4-11,17,31H,3,12-16H2,1-2H3,(H,26,35)/b28-27+.
What are the key properties of ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 495.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 135863233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).