2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C17H20N4O2S — CID 6736641

IUPAC2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OCCN1CCNC1=S)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C17H20N4O2S/c22-17(23-10-9-20-8-6-18-16(20)24)21-7-5-13-12-3-1-2-4-14(12)19-15(13)11-21/h1-4,19H,5-11H2,(H,18,24)
InChIKeySPHQUDVHPICTIW-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.85
Rot. Bonds3

About 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 6736641) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID6736641
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OCCN1CCNC1=S)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C17H20N4O2S/c22-17(23-10-9-20-8-6-18-16(20)24)21-7-5-13-12-3-1-2-4-14(12)19-15(13)11-21/h1-4,19H,5-11H2,(H,18,24)
InChIKeySPHQUDVHPICTIW-UHFFFAOYSA-N
XLogP1.85
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 6734862
2-hydroxyethyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 79346688
[(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 45109035
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 6736641) is 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(OCCN1CCNC1=S)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is SPHQUDVHPICTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-17(23-10-9-20-8-6-18-16(20)24)21-7-5-13-12-3-1-2-4-14(12)19-15(13)11-21/h1-4,19H,5-11H2,(H,18,24).
What are the key properties of 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 6736641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).