ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate

C15H17FN4O2S — CID 919526

IUPACethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CCSCC1
InChIInChI=1S/C15H17FN4O2S/c1-2-22-15(21)14-13(18-19-20-5-7-23-8-6-20)11-9-10(16)3-4-12(11)17-14/h3-4,9,17H,2,5-8H2,1H3/b19-18+
InChIKeyHBMNUHXPDAGUEP-VHEBQXMUSA-N
MW336.39 g/mol
LogP3.53
Rot. Bonds4

About ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate

ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate (PubChem CID 919526) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate
PubChem CID919526
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Nameethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CCSCC1
InChIInChI=1S/C15H17FN4O2S/c1-2-22-15(21)14-13(18-19-20-5-7-23-8-6-20)11-9-10(16)3-4-12(11)17-14/h3-4,9,17H,2,5-8H2,1H3/b19-18+
InChIKeyHBMNUHXPDAGUEP-VHEBQXMUSA-N
XLogP3.53
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate (CID 919526) is ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CCSCC1.
What is the InChIKey of ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate?
The InChIKey is HBMNUHXPDAGUEP-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-2-22-15(21)14-13(18-19-20-5-7-23-8-6-20)11-9-10(16)3-4-12(11)17-14/h3-4,9,17H,2,5-8H2,1H3/b19-18+.
What are the key properties of ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate?
ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 919526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).